Summary

IMPPAT Phytochemical identifier: IMPHY016498

Phytochemical name: Abietal

Synonymous chemical names:
abietal

External chemical identifiers:
CID:443479, ChEMBL:CHEMBL563793, ChEBI:29509, ZINC:ZINC000004102264, SureChEMBL:SCHEMBL2727840

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Chemical structure information

SMILES:
O=C[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=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/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1

InChIKey:
HOFSYSONRIGEAC-LWYYNNOASA-N

DeepSMILES:
O=C[C@]C)CCC[C@][C@H]6CC=C[C@@H]6CCC=C6)CC)C))))))))))C

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

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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: 2.994

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Chemical structure download