Summary

IMPPAT Phytochemical identifier: IMPHY006629

Phytochemical name: Bullatantriol

Synonymous chemical names:
bullatantriol

External chemical identifiers:
CID:71430886, ChEBI:132904, ZINC:ZINC000096023718, SureChEMBL:SCHEMBL20258525, MolPort-035-706-274

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Chemical structure information

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

InChI:
InChI=1S/C15H28O3/c1-13(2,17)9-10-5-7-14(3)11(16)6-8-15(4,18)12(10)14/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15+/m1/s1

InChIKey:
JQHTXZNYHSCIFE-FPVZYODXSA-N

DeepSMILES:
O[C@@H]CC[C@][C@H][C@@]6C)CC[C@@H]5CCO)C)C))))))))C)O

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.007

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Chemical structure download