Summary

IMPPAT Phytochemical identifier: IMPHY010068

Phytochemical name: (1S,4S,9R,10S,12S,13R)-13-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione

Synonymous chemical names:
antiquorin

External chemical identifiers:
CID:14262777, ChEMBL:CHEMBL3781029, ZINC:ZINC000169525207

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Chemical structure information

SMILES:
C=C1C[C@]23CC[C@H]4[C@@]([C@@H]3C[C@@H]1[C@H](C2=O)O)(C)CCC(=O)C4(C)C

InChI:
InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-14,16,22H,1,5-10H2,2-4H3/t12-,13+,14-,16+,19+,20-/m0/s1

InChIKey:
UQKJSKXVMBIKGF-IAPRJYDESA-N

DeepSMILES:
C=CC[C@@]CC[C@H][C@@][C@@H]6C[C@@H]%10[C@H]C%10=O))O)))))C)CCC=O)C6C)C

Functional groups:
C=C(C)C, CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC4CC(=O)CCC4C2CC1CC3=O

Scaffold Graph/Node level:
CC1CC23CCC4CC(O)CCC4C2CC1CC3O

Scaffold Graph level:
CC1CCC2C(CCC34CC(C)C(CC3C)CC24)C1

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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: Atisane diterpenoids

NP-Likeness score: 3.435

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Chemical structure download