Summary

IMPPAT Phytochemical identifier: IMPHY017556

Phytochemical name: Abieta-6,8,11,13-tetraen-12-yl acetate

Synonymous chemical names:
podocarpa-6,8,11,13-tetraen-12-ol,13-isopropyl-, acetate

External chemical identifiers:
CID:608853

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Chemical structure information

SMILES:
CC(=O)Oc1cc2c(cc1C(C)C)C=CC1C2(C)CCCC1(C)C

InChI:
InChI=1S/C22H30O2/c1-14(2)17-12-16-8-9-20-21(4,5)10-7-11-22(20,6)18(16)13-19(17)24-15(3)23/h8-9,12-14,20H,7,10-11H2,1-6H3

InChIKey:
XTWXYNPMQDYPJA-UHFFFAOYSA-N

DeepSMILES:
CC=O)Occcccc6CC)C))))C=CCC6C)CCCC6C)C

Functional groups:
cC=CC, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2c2ccccc21

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, Totarane diterpenoids

NP-Likeness score: 2.141

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Chemical structure download