Summary

IMPPAT Phytochemical identifier: IMPHY001720

Phytochemical name: cimicifoetiside B

Synonymous chemical names:
25-o-acetylcimigenol 3-o-2-o-acetyl-alpha-l-arabinopyranoside

External chemical identifiers:
CID:16019986, ChEBI:37780, ZINC:ZINC000087515238

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)O)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(OC(=O)C)(C)C)C

InChI:
InChI=1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1

InChIKey:
DEEGQLBLXWGMCY-HNGFUVDTSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))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)COC=O)C)))C)C))))))))))C

Functional groups:
CC(=O)OC, CO, COC(C)=O, 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: 3.179

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Chemical structure download