Herboxidiene , CAS No.142861-00-5

CAS: 142861-00-5 Cat. No.: H346616 Molecular Weight: 438.61 PubChem CID: 6438496

Synonyms

GEX1A compound | GEX 1A | HY-19828 | 2H-Pyran-2-acetic acid, tetrahydro-6-(6-(3-(3-hydroxy-2-methoxy-1-methylbutyl)-2-methyloxiranyl)-1,5-dimethyl-1,3-hexadienyl)-5-methyl- | QSB7EM5EUD | SCHEMBL729509 | L-GLYCERO-L-GLUCO-HEPTITOL, 5,6-ANHYDRO-6-C-((2S,3E

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

GEX1A compound | GEX 1A | HY-19828 | 2H-Pyran-2-acetic acid, tetrahydro-6-(6-(3-(3-hydroxy-2-methoxy-1-methylbutyl)-2-methyloxiranyl)-1, 5-dimethyl-1, 3-hexadienyl)-5-methyl- | QSB7EM5EUD | SCHEMBL729509 | L-GLYCERO-L-GLUCO-HEPTITOL, 5, 6-ANHYDRO-6-C-((2S, 3E

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1CCC(OC1C(=CC=CC(C)CC2(C(O2)C(C)C(C(C)O)OC)C)C)CC(=O)O
• IUPAC Name: 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
• InChIKey: ISZXEMUWHQLLTC-LSIVYLFASA-N
• INCHI: 1S/C25H42O6/c1-15(14-25(6)24(31-25)18(4)23(29-7)19(5)26)9-8-10-16(2)22-17(3)11-12-20(30-22)13-21(27)28/h8-10,15,17-20,22-24,26H,11-14H2,1-7H3,(H,27,28)/b9-8+,16-10+/t15-,17+,18-,19-,20-,22-,23-,24-,25-/m1/s1
• Isomeric SMILES: C[C@H]1CC[C@@H](O[C@@H]1/C(=C/C=C/[C@@H](C)C[C@@]2([C@H](O2)[C@H](C)[C@H]([C@@H](C)O)OC)C)/C)CC(=O)O
• PubChem CID: 6438496
• Molecular Weight: 438.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene glycosides
• Alternative Parents: Diterpenoids Oxanes Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Diterpene glycoside - Diterpenoid - Oxane - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Alcohol - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
• 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

Associated Targets(non-human)

Mus musculus (284745 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

• Molecular Weight: 438.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 438.298 Da
• Monoisotopic Mass: 438.298 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 658.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1