Summary

IMPPAT Phytochemical identifier: IMPHY002022

Phytochemical name: [1S,8aalpha,(+)]-Decahydro-5beta-[(E)-5-hydroxy-3-methyl-3-pentenyl]-1,4abeta-dimethyl-6-methylene-1-naphthale

Synonymous chemical names:
agathadiol

External chemical identifiers:
CID:15558517, ZINC:ZINC000031155737

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Chemical structure information

SMILES:
OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CO)C

InChI:
InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1

InChIKey:
MJHWZTRFACWHTA-AKZLODSSSA-N

DeepSMILES:
OC/C=C/CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)CO))))))))))))))C

Functional groups:
C/C=C(/C)C, C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids, Norlabdane diterpenoids

NP-Likeness score: 3.365

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Chemical structure download