Summary

IMPPAT Phytochemical identifier: IMPHY004493

Phytochemical name: 25-O-acetylcimigenol xyloside

Synonymous chemical names:
25-o-acetylcimigenol xyloside

External chemical identifiers:
CID:399182

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Chemical structure information

SMILES:
CC(=O)OC(C1O[C@@]23OC1C[C@H]([C@@H]2[C@@]1([C@]([C@H]3O)(C)C2CC[C@@H]3[C@@]4([C@@]2(CC1)C4)CC[C@@H](C3(C)C)OC1OCC(C(C1O)O)O)C)C)(C)C

InChI:
InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20?,21?,22+,23?,24+,25?,26?,27-,28?,29?,30-,33-,34-,35-,36+,37+/m1/s1

InChIKey:
NNFJPOSVDKIWPO-WBPSWEDNSA-N

DeepSMILES:
CC=O)OCCO[C@@]OC5C[C@H][C@@H]6[C@@][C@][C@H]9O))C)CCC[C@@H][C@@][C@@]6CC%10))C3))CC[C@@H]C6C)C))OCOCCCC6O))O))O)))))))))))))))C)))C))))))))C)C

Functional groups:
CO, COC(C)=O, COC(C)OC, C[C@@]1(C)OCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC34CC35CCC3C(CC67CCC(CCC36)C7)C5CCC4C2)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: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids, Cycloartane triterpenoids

NP-Likeness score: 3.198

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Chemical structure download