Summary

IMPPAT Phytochemical identifier: IMPHY000952

Phytochemical name: Ferruginol

Synonymous chemical names:
(+)-ferruginol, ferruginol, trans-ferruginol

External chemical identifiers:
CID:442027, ChEMBL:CHEMBL197308, ChEBI:78274, ZINC:ZINC000004097893, SureChEMBL:SCHEMBL155580, MolPort-001-740-852

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Chemical structure information

SMILES:
CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C

InChI:
InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1

InChIKey:
QXNWVJOHUAQHLM-AZUAARDMSA-N

DeepSMILES:
CCcccCC[C@@H][C@]c6cc%10O))))C)CCCC6C)C))))))))))))C

Functional groups:
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: Abietane diterpenoids, Podocarpane diterpenoids

NP-Likeness score: 2.354

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Chemical structure download