Summary

IMPPAT Phytochemical identifier: IMPHY008929

Phytochemical name: 15-Hydroxydehydroabietic acid

Synonymous chemical names:
15-hydroxydehydroabietic acid

External chemical identifiers:
CID:14487943, ChEMBL:CHEMBL598566, ZINC:ZINC000013109239, MolPort-028-599-883

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Chemical structure information

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

InChI:
InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1

InChIKey:
ILQLITDRYFHAGM-NSISKUIASA-N

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

Functional groups:
CC(=O)O, CO

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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: Podocarpane diterpenoids

NP-Likeness score: 2.138

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Chemical structure download