Summary

IMPPAT Phytochemical identifier: IMPHY012531

Phytochemical name: Cerbertin

Synonymous chemical names:
cerbertin

External chemical identifiers:
CID:441851, ChEBI:3555

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Chemical structure information

SMILES:
CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@@H]3O[C@@H]3[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O)C

InChI:
InChI=1S/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32(21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32-/m0/s1

InChIKey:
NIVUJUXAQJVVHT-SXAYMNBUSA-N

DeepSMILES:
CO[C@H][C@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6[C@@H]O[C@@H]3[C@][C@]7O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))C=O)))))))O[C@H][C@@H]6O))C

Functional groups:
CC(=O)OC, CC1=CC(=O)OC1, CC=O, CO, COC, CO[C@@H](C)OC, C[C@@H]1O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C4CCC5CC(OC6CCCCO6)CCC5C4C4OC4C23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C4CCC5CC(OC6CCCCO6)CCC5C4C4OC4C23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C4CCC5CC(CC6CCCCC6)CCC5C4C4CC4C23)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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.337

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Chemical structure download