Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002875

Phytochemical name: Abietatriene

Synonymous chemical names:
ar-abietatriene, abieta-8,11,13-triene, abietatriene, Abietatriene, dehydroabietane

External chemical identifiers:
CID:CID_6432211, ChEMBL:CHEMBL3343789, ChEBI:CHEBI:86062, SureChEMBL:SCHEMBL6280790

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Chemical structure information

SMILES:
CC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C

InChI:
InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1

InChIKey:
QUUCYKKMFLJLFS-AZUAARDMSA-N

DeepSMILES:
CCcccccc6)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C

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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: 1.874

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Chemical structure download