Summary

IMPPAT Phytochemical identifier: IMPHY013259

Phytochemical name: elaeodendroside B

Synonymous chemical names:
elaeodendroside b

External chemical identifiers:
CID:15454172, ChEMBL:CHEMBL388773, ChEBI:65825, ZINC:ZINC000044069950

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Chemical structure information

SMILES:
CO[C@H]1CCO[C@@H]2[C@@]1(O)O[C@@H]1C[C@@]3(C)C(=C[C@H]1O2)CC[C@@H]1[C@@H]3CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C

InChI:
InChI=1S/C29H40O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h12-13,18-23,25,31-32H,4-11,14-15H2,1-3H3/t18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1

InChIKey:
GKRZHFATSIESKX-VXCHEOLLSA-N

DeepSMILES:
CO[C@H]CCO[C@@H][C@@]6O)O[C@@H]C[C@@]C)C=C[C@H]6O%10)))CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5C=C4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)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: Hydroxysteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.383

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Chemical structure download