Summary

IMPPAT Phytochemical identifier: IMPHY001387

Phytochemical name: Epicubebol glycoside

Synonymous chemical names:
epicubebol glycoside

External chemical identifiers:
CID:44567052, ChEMBL:CHEMBL463058

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@H](C23[C@H]1[C@H]2[C@@](C)(CC3)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C

InChI:
InChI=1S/C21H36O5/c1-10(2)13-7-6-11(3)21-9-8-20(5,18(21)14(13)21)26-19-17(24)16(23)15(22)12(4)25-19/h10-19,22-24H,6-9H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18+,19+,20-,21?/m1/s1

InChIKey:
BKKOWVSRAGJQRQ-QAASZDOASA-N

DeepSMILES:
CC[C@@H]CC[C@H]C[C@H]6[C@H]3[C@@]C)CC6))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O))))))))))C)))))C

Functional groups:
CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC34CCCCC3C24)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC34CCCCC3C24)OC1

Scaffold Graph level:
C1CCC(CC2CCC34CCCCC3C24)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cubebane sesquiterpenoids

NP-Likeness score: 2.837

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Chemical structure download