Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010497

Phytochemical name: (4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-2-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one

Synonymous chemical names:
Hedychenone, 7-hydroxy, 7-hydroxyhedychenone

External chemical identifiers:
CID:CID_12189408, ChEMBL:CHEMBL466121, ZINC:ZINC000038539887

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Chemical structure information

SMILES:
CC1=C(O)C(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C

InChI:
InChI=1S/C20H26O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h6-8,11-12,15,18,21H,5,9-10H2,1-4H3/b7-6+/t15-,18-,20+/m0/s1

InChIKey:
JPMIIVCZMUYZRA-MMZWZMGNSA-N

DeepSMILES:
CC=CO)C=O)[C@@H][C@][C@H]6/C=C/ccocc5))))))))C)CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(C=Cc2ccoc2)C2CCCCC12

Scaffold Graph/Node level:
OC1CCC(CCC2CCOC2)C2CCCCC12

Scaffold Graph level:
CC1CCC(CCC2CCCC2)C2CCCCC12

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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

NP-Likeness score: 2.445

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Chemical structure download