Kirenol - ≥98% , CAS No.52659-56-0

CAS: 52659-56-0 Cat. No.: K404614 분자식: C₂₀H₃₄O₄ 분자량: 338.49

GRADE & PURITY ≥98%

Synonyms

CCG-267903 | SCHEMBL19051009 | Kirenol | A870938 | (R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)ethane-1,2-diol | AS-55945 | s9297 | Kirel | (1R)-1-[(2S,4aR,4bS,6S,8R,8a

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

개요

Kirenol is a biologically active substance isolated from Herba Siegesbeckiae. It has been reported to possess anti-oxidant, anti-inflammatory, anti-allergic, anti-adipogenic, and anti-arthritic activities.

Specifications

동의어

CCG-267903 | SCHEMBL19051009 | Kirenol | A870938 | (R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)ethane-1,2-diol | AS-55945 | s9297 | Kirel | (1R)-1-[(2S,4aR,4bS,6S,8R,8a

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 504767942
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767942
• 정식 스마일: CC1(CCC2C(=C1)CCC3C2(CC(CC3(C)CO)O)C)C(CO)O
• IUPAC Name: (1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
• InChIKey: NRYNTARIOIRWAB-JPDRSCFKSA-N
• INCHI: 1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1
• 이성체 SMILES: C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)[C@H](CO)O
• RTECS: SF7352310
• 분자량: 338.49
• Reaxy-Rn: 41341735
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41341735&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Hydrophenanthrenes Secondary alcohols Cyclic alcohols and derivatives Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Pimarane diterpenoid - Diterpenoid - Abietane diterpenoid - Phenanthrene - Hydrophenanthrene - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• External Descriptors: Not available

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

관련 대상(인간)

F10 Tclin Coagulation factor X (9693 Activities)

Discover Target: F10

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

HeLa (62764 Activities)

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

관련 대상(비인간)

B16 (5829 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

작용 메커니즘

화학 및 물리적 특성

• 감도: Heat Sensitive；Light sensitive
• 특정 회전[α]: -30° (C=0.5,Pyridine)
• 녹는점(°C): 199 °C
• 분자량: 338.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 338.246 Da
• Monoisotopic Mass: 338.246 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 518.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1