Summary

IMPPAT Phytochemical identifier: IMPHY014372

Phytochemical name: Dehydroabietinol acetate

Synonymous chemical names:
18-acetoxyabieta-8,11,13-triene

External chemical identifiers:
CID:21680353, ChEMBL:CHEMBL1080193, ZINC:ZINC000013302974

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Chemical structure information

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

InChI:
InChI=1S/C22H32O2/c1-15(2)17-7-9-19-18(13-17)8-10-20-21(4,14-24-16(3)23)11-6-12-22(19,20)5/h7,9,13,15,20H,6,8,10-12,14H2,1-5H3/t20-,21-,22+/m0/s1

InChIKey:
SNKPCSRNBVWIIG-FDFHNCONSA-N

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

Functional groups:
COC(C)=O

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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: 1.978

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Chemical structure download