Summary

IMPPAT Phytochemical identifier: IMPHY007683

Phytochemical name: Borapetoside E

Synonymous chemical names:
borapetoside e

External chemical identifiers:
CID:124578182, ChEMBL:CHEMBL4203329, ZINC:ZINC000137875996, MolPort-047-581-913

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H](c2cocc2)C[C@]2(C)[C@H]3C[C@@H]([C@@]4([C@H]2CCC=C4C(=O)OC)C)OC3=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H36O11/c1-26(15-9-19(38-24(15)33)27(2)14(23(32)34-3)5-4-6-18(26)27)10-16(13-7-8-35-12-13)36-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,25+,26+,27-/m0/s1

InChIKey:
ZXGKLWUOGQDOTD-IYIXDXQLSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]ccocc5)))))C[C@]C)[C@H]C[C@@H][C@@][C@H]6CCC=C6C=O)OC))))))))C))OC5=O))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC=C(C)C(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1C(CC(OC1CCCCO1)c1ccoc1)C1CCC=CC21

Scaffold Graph/Node level:
OC1OC2CC1C(CC(OC1CCCCO1)C1CCOC1)C1CCCCC21

Scaffold Graph level:
CC1CC2CC1C(CC(CC1CCCCC1)C1CCCC1)C1CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 2.892

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Chemical structure download