Summary

IMPPAT Phytochemical identifier: IMPHY007929

Phytochemical name: Crispioside B

Synonymous chemical names:
crispioside b

External chemical identifiers:
CID:23635315, ChEMBL:CHEMBL3357412, ZINC:ZINC000139456124

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@H]3CC[C@H](C2)[C@@](C4)(O)CO)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H42O9/c1-23-7-3-8-24(2,22(32)35-21-20(31)19(30)18(29)15(11-27)34-21)16(23)6-9-25-10-14(4-5-17(23)25)26(33,12-25)13-28/h14-21,27-31,33H,3-13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1

InChIKey:
XKXZHTWOHXJEOL-HMQRFDIMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@@]C7)O)CO)))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3

Scaffold Graph/Node level:
OC(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCC2C1CCC13CCC(CCC21)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norkaurane diterpenoids

NP-Likeness score: 3.116

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Chemical structure download