Summary

IMPPAT Phytochemical identifier: IMPHY011049

Phytochemical name: Abieta-7,13-diene

Synonymous chemical names:
abieta-7,13-diene, abietadiene, abietra-7,13-diene

External chemical identifiers:
CID:443470, ChEBI:30232, SureChEMBL:SCHEMBL814266

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Chemical structure information

SMILES:
CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCCC3(C)C)C

InChI:
InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1

InChIKey:
BBPXZLJCPUPNGH-CMKODMSKSA-N

DeepSMILES:
CCC=CC=CC[C@@H][C@][C@H]6CC%10)))C)CCCC6C)C))))))))))))C

Functional groups:
CC=C(C)C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCC3CCCCC3C2CC1

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: 2.955

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Chemical structure download