Summary

IMPPAT Phytochemical identifier: IMPHY003872

Phytochemical name: Ent-13-epi-manoyl oxide

Synonymous chemical names:
13-epi-manool oxide, -manoyl-oxide, epi-13-manoyl oxide, epi-manool oxide

External chemical identifiers:
CID:18529657, SureChEMBL:SCHEMBL18197939

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Chemical structure information

SMILES:
C=C[C@]1(C)CCC2[C@@](O1)(C)CCC1[C@]2(C)CCCC1(C)C

InChI:
InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19+,20-/m1/s1

InChIKey:
IGGWKHQYMAJOHK-DBYSVDLZSA-N

DeepSMILES:
C=C[C@]C)CCC[C@@]O6)C)CCC[C@]6C)CCCC6C)C

Functional groups:
C=CC, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1OCCCC12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1OCCCC12

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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids, Norlabdane diterpenoids

NP-Likeness score: 3.139

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Chemical structure download

2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT