Summary

IMPPAT Phytochemical identifier: IMPHY003648

Phytochemical name: (4aR,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Synonymous chemical names:
hardwickiic acid, hardwicklic acid

External chemical identifiers:
CID:6451316, SureChEMBL:SCHEMBL14965653

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Chemical structure information

SMILES:
OC(=O)C1=CCC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CCc1ccoc1)C

InChI:
InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19-,20+/m1/s1

InChIKey:
HHWOKJDCJVESIF-JRJVTICQSA-N

DeepSMILES:
OC=O)C=CCC[C@H][C@@]6C)CC[C@H][C@@]6C)CCcccoc5))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC(CCc3ccoc3)C2CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCCC2CCC1CCOC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CCCCC32)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: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.864

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Chemical structure download