Summary

IMPPAT Phytochemical identifier: IMPHY007795

Phytochemical name: Dehydroabietinol

Synonymous chemical names:
ar-abietatrienol, dehydro-abietinol, dehydroabietinol, dehydroabietol

External chemical identifiers:
CID:15586718, ChEMBL:CHEMBL12799, ChEBI:52486, ZINC:ZINC000005761646, FDASRS:VAD5Q9VDSM, SureChEMBL:SCHEMBL1210740, MolPort-039-052-594

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Chemical structure information

SMILES:
OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C

InChI:
InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1

InChIKey:
WSKGRAGZAQRSED-SLFFLAALSA-N

DeepSMILES:
OC[C@]C)CCC[C@][C@H]6CCcc6cccc6)CC)C))))))))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1CCCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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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: Abietane diterpenoids

NP-Likeness score: 2.012

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Chemical structure download