Summary

IMPPAT Phytochemical identifier: IMPHY004232

Phytochemical name: elaeodendroside G

Synonymous chemical names:
elaeodendroside g

External chemical identifiers:
CID:44424482, ChEMBL:CHEMBL376169, ChEBI:65827, ZINC:ZINC000044032045

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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)C[C@@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C

InChI:
InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23-,24+,26-,27-,28-,29+,30-,31-/m0/s1

InChIKey:
NRVDOTUZYZELQD-JJSCBUTHSA-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)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C

Functional groups:
CC(=O)OC, 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: Steroid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.338

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Chemical structure download