Summary

IMPPAT Phytochemical identifier: IMPHY003966

Phytochemical name: 13-Epi-manool

Synonymous chemical names:
13-epi-manool, 13-epi-manoole, 13-epimanool, epi-13-manool, epimanool

External chemical identifiers:
CID:10891602, ChEMBL:CHEMBL561922, ChEBI:76944, ZINC:ZINC000004802492, SureChEMBL:SCHEMBL248885, MolPort-039-338-212

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Chemical structure information

SMILES:
C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C

InChI:
InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1

InChIKey:
CECREIRZLPLYDM-RAUXBKROSA-N

DeepSMILES:
C=C[C@]CC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: Labdane diterpenoids

NP-Likeness score: 3.233

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Chemical structure download