Crocin I - ≥98% , CAS No.94238-00-3

CAS: 94238-00-3 Cat. No.: C305016 Molecular Weight: 976.966 EC Number: 692-668-0

GRADE & PURITY ≥98%

Synonyms

bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate | DTXCID201

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

 Product Description：
Crocin I is a carotenoid pigment of saffron that has been used as a spice for flavoring and coloring food preparations, and in Chinese traditional medicine as an anodyne or tranquilizer.

Specifications

Synonyms

bis[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-({[(2R, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E, 4E, 6E, 8E, 10E, 12E, 14E)-2, 6, 11, 15-tetramethylhexadeca-2, 4, 6, 8, 10, 12, 14-heptaenedioate | DTXCID201

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504763340
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763340
• Canonical Smiles: CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
• IUPAC Name: bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
• InChIKey: SEBIKDIMAPSUBY-RTJKDTQDSA-N
• INCHI: 1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
• Isomeric SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C
• Alternate CAS: 42553-65-1
• Molecular Weight: 976.966
• Reaxy-Rn: 44833504
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44833504&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: O-glycosyl compounds Disaccharides Fatty acid esters Oxanes Dicarboxylic acids and derivatives Enoate esters Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Diterpenoid - Disaccharide - Glycosyl compound - O-glycosyl compound - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Oxane - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Polyol - Acetal - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Primary alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• External Descriptors: diester - disaccharide derivative - diterpenoid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver (3974 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Enterovirus A71 (1246 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAW264.7 (28094 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 100 mg/mL (102.35 mM) in DMSO
• Sensitivity: Light sensitive
• Molecular Weight: 977.000 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 20
• Exact Mass: 976.379 Da
• Monoisotopic Mass: 976.379 Da
• Topological Polar Surface Area: 391.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 1730.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 20
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 7
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 7
• Covalently-Bonded Unit Count: 1

References

1. Jiahui Wei, Haonan Zhang, Shengcheng Zhai, Hao Ren, Huamin Zhai.  (2023)  Effect and control of energy input on tissue and cell dissociation and chemical depolymerization in pure subcritical water autohydrolysis of naked oat stem.  GREEN CHEMISTRY,  25  (15): (5968-5978).  [PMID:] [10.1039/D3GC01514A]

2. Jie Zhao, Fei Wu, Qiang He, Yawei Feng.  (2022)  Enhanced degradation of amiloride over Bi2FeNbO7/bisulfite process: Key factors and mechanism.  CHEMOSPHERE,      [PMID:35436455] [10.1016/j.chemosphere.2022.134573]

3. Tang Liqin, Liu Haocheng, Wen Jing, Xu Yujuan, Tian Wenni, Li Lu, Yu Yuanshan, Lin Xian, Fu Manqin.  (2021)  Study on ultrahigh-pressure extraction technology on properties of yellow extract from gardenia fruit.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2021.104186]

4. Zaixiang Lou, Yuxia Tang, Xinyi Song, Hongxin Wang.  (2015)  Metabolomics-Based Screening of Biofilm-Inhibitory Compounds against Pseudomonas aeruginosa from Burdock Leaf.  MOLECULES,  20  (9): (16266-16277).  [PMID:26370951] [10.3390/molecules200916266]

5. Yao Wang, Mengmeng Wang, Zhiyang Lin, Guangshuo Wang, Yunlong Qin, Mingzhu Liu, Fei Ling, Haifeng Jiang, Tianqiang Liu, Gaoxue Wang.  (2025)  Evaluation on the antiviral activity of aloe emodin against Micropterus salmoides rhabdovirus in vitro and in vivo.  AQUACULTURE,      [PMID:] [10.1016/j.aquaculture.2025.742265]

6. Xingdi Zhao, Pengfei Bian, Liu Wang, Xinyu Li, Jingxin Zhou, Yuqing Qiao, Mingli Wang, Tifeng Jiao.  (2025)  SERS and photoelectric conversion properties of cholesterol derivatives composite Langmuir-Blodgett films with dyes.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2025.137741]

7. Yuxin Gan, Chenyu Wang, Chenfeng Xu, Pingping Zhang, Shutong Chen, Lei Tang, Junbing Zhang, Huahao Zhang, Shenhua Jiang.  (2023)  Simultaneous extraction of crocin and geniposide from gardenia fruits (Gardenia jasminoides Ellis) by probe-type ultrasound-assisted natural deep eutectic solvents and their inhibition effects on low density lipoprotein oxidation.  ULTRASONICS SONOCHEMISTRY,      [PMID:37913593] [10.1016/j.ultsonch.2023.106658]

8. Jinshuang Wang, Qin Ye, Ningxiang Yu, Weiwei Huan, Jingliang Sun, Xiaohua Nie, Xianghe Meng.  (2021)  Preparation of multiresponsive hydrophilic molecularly imprinted microspheres for rapid separation of gardenia yellow and geniposide from gardenia fruit.  FOOD CHEMISTRY,      [PMID:34823938] [10.1016/j.foodchem.2021.131610]