Summary

IMPPAT Phytochemical identifier: IMPHY014368

Phytochemical name: Borapetoside

Synonymous chemical names:
borapetoside a

External chemical identifiers:
CID:21636215, ChEMBL:CHEMBL1097583, ZINC:ZINC000049802665, SureChEMBL:SCHEMBL227570

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4([C@@]2(O)C(=O)O[C@H]4C[C@@H]2[C@@]3(C)C[C@H](OC2=O)c2ccoc2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H34O12/c1-24-8-13(11-5-6-34-10-11)35-21(31)12(24)7-17-25(2)15(24)3-4-16(26(25,33)23(32)38-17)37-22-20(30)19(29)18(28)14(9-27)36-22/h5-6,10,12-20,22,27-30,33H,3-4,7-9H2,1-2H3/t12-,13-,14+,15-,16-,17-,18+,19-,20+,22-,24+,25-,26-/m0/s1

InChIKey:
GCXIISSOWSXMCD-MZYRCUENSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@@H][C@@][C@@]6O)C=O)O[C@H]5C[C@@H][C@@]9C)C[C@H]OC6=O)))cccoc5))))))))))))))C)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3C(OC4CCCCO4)CCC2C13

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CC1OC(O)C3C(OC4CCCCO4)CCC2C13

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CC1CC(C)C3C(CC4CCCCC4)CCC2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.216

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Chemical structure download