Summary

IMPPAT Phytochemical identifier: IMPHY010150

Phytochemical name: Bilobalide

Synonymous chemical names:
bilobalide

External chemical identifiers:
CID:73581, ChEMBL:CHEMBL1318117, ChEBI:3103, ZINC:ZINC000008679998, FDASRS:M81D2O8H7U, SureChEMBL:SCHEMBL285824, MolPort-004-955-258

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1[C@]3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1

InChI:
InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1

InChIKey:
MOLPUWBMSBJXER-YDGSQGCISA-N

DeepSMILES:
O=CO[C@@H][C@@]C5)C=O)O[C@H][C@]5[C@]C8)O)CC)C)C)))[C@@H]O)C=O)O5

Functional groups:
CC(=O)OC, CO, O=C1CC2CC(=O)O[C@H]2O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC23CCC4OC(=O)CC42C(=O)OC3O1

Scaffold Graph/Node level:
OC1CC23CCC4OC(O)CC42C(O)OC3O1

Scaffold Graph level:
CC1CC2CC(C)C34CC(C)CC3CCC24C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.715

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Chemical structure download