Summary

IMPPAT Phytochemical identifier: IMPHY012459

Phytochemical name: 16-Desacetyl-16-anhydroacoschimperoside P

Synonymous chemical names:
16-deacetyl-16-anhydroacoschimperoside p

External chemical identifiers:
CID:210007

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Chemical structure information

SMILES:
COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC=C3C2=CC(=O)OC2)C)C)OC(C1O)C

InChI:
InChI=1S/C30H44O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h9,13,16,18-19,21-22,24-27,32-34H,5-8,10-12,14-15H2,1-4H3

InChIKey:
UZGHYQNGGUZHSY-UHFFFAOYSA-N

DeepSMILES:
COCCO)COCCCCCC6)CCCC6CCCC6O)CC=C5C=CC=O)OC5)))))))))C)))))))))C))))))OCC6O))C

Functional groups:
CC=C(C)C1=CC(=O)OC1, CO, COC, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2=CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.109

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Chemical structure download