Summary

IMPPAT Phytochemical identifier: IMPHY001762

Phytochemical name: Cimigenoside

Synonymous chemical names:
cimigenol-3-o-beta-d-xylopyranoside, cimigenol-xyloside, cimigenoside

External chemical identifiers:
CID:16088242, ChEMBL:CHEMBL218613, ChEBI:70246, ZINC:ZINC000049942441, FDASRS:1CW26VCP4H, MolPort-039-052-391

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Chemical structure information

SMILES:
O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(O)(C)C)C

InChI:
InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1

InChIKey:
BTPYUWOBZFGKAI-XYGBCAHESA-N

DeepSMILES:
O[C@H][C@H]O)CO[C@H][C@@H]6O))O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)[C@@H]O)[C@@][C@@H]5[C@H]C)C[C@@H]O6)[C@H]O7)CO)C)C))))))))))C

Functional groups:
CO, CO[C@H](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: 3.316

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Chemical structure download