Summary

IMPPAT Phytochemical identifier: IMPHY015474

Phytochemical name: Alliospiroside D

Synonymous chemical names:
alliospiroside d

External chemical identifiers:
CID:13939861, ChEBI:169837

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Chemical structure information

SMILES:
OCC1OC(OC2CC(O)CC3=CCC4C(C23C)CCC2(C4CC3C2C(C)C2(O3)OCC(C(C2)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O

InChI:
InChI=1S/C39H62O14/c1-16-15-48-39(13-24(16)42)17(2)28-25(53-39)12-23-21-7-6-19-10-20(41)11-27(38(19,5)22(21)8-9-37(23,28)4)51-36-34(32(46)30(44)26(14-40)50-36)52-35-33(47)31(45)29(43)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3

InChIKey:
WPICZBAEKPIRLJ-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCO)CC=CCCCC%106C))CCCC6CCC5CC)CO5)OCCCC6)O))C))))))))))C))))))))))))))CCC6O))O))OCOCC)CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1

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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: Spirostane steroids

NP-Likeness score: 3.047

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Chemical structure download