Summary

IMPPAT Phytochemical identifier: IMPHY011214

Phytochemical name: Divaricoside

Synonymous chemical names:
divaricoside

External chemical identifiers:
CID:120704, ChEBI:4668, ZINC:ZINC000008234204

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Chemical structure information

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

InChI:
InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23-,25-,26+,27-,28-,29+,30-/m0/s1

InChIKey:
LEORFFVSVUWAEY-WJOPOJKJSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.159

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Chemical structure download