Summary

IMPPAT Phytochemical identifier: IMPHY014549

Phytochemical name: Beesioside II

Synonymous chemical names:
beesioside ii

External chemical identifiers:
CID:101321327

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Chemical structure information

SMILES:
CC(=O)OC[C@@]12CC[C@@]34[C@H]([C@]2(C)[C@H]([C@@H]([C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)O)OC(=O)C)CC[C@@H]1[C@]4(C3)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C39H62O12/c1-20(40)48-19-39-16-15-38-18-37(38)14-12-25(50-32-28(44)27(43)22(42)17-47-32)33(3,4)23(37)9-10-24(38)36(39,8)31(49-21(2)41)29(45)30(39)35(7)13-11-26(51-35)34(5,6)46/h22-32,42-46H,9-19H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32+,35+,36-,37-,38+,39+/m1/s1

InChIKey:
TVJIGVYTXZVMBU-JYXUTFFHSA-N

DeepSMILES:
CC=O)OC[C@]CC[C@][C@H][C@]6C)[C@H][C@@H][C@@H]9[C@]C)CC[C@@H]O5)CO)C)C)))))))O))OC=O)C)))))CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC(=O)OC, CO, COC, COC(C)=O, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC34CC35CCC3C(C6CCCC6)CCC3C5CCC4C2)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: Cycloartane triterpenoids

NP-Likeness score: 3.067

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Chemical structure download