Summary

IMPPAT Phytochemical identifier: IMPHY014369

Phytochemical name: Beesioside III

Synonymous chemical names:
beesioside iii

External chemical identifiers:
CID:21637572

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@H](O)[C@@H]([C@@]2([C@]1(C)[C@@H]1CC[C@@H]3[C@@]4([C@]1(C4)C[C@H]2O)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C1(C)CCC(O1)C(O)(C)C

InChI:
InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20+,21+,22-,23+,24?,25+,26-,27-,28-,29+,30+,33?,34-,35-,36-,37+/m1/s1

InChIKey:
FRLGNHGNKSPOGU-LYRNJPNDSA-N

DeepSMILES:
CC=O)O[C@H][C@H]O)[C@@H][C@@][C@]5C)[C@@H]CC[C@@H][C@@][C@]6C3)C[C@H]%10O))))CC[C@@H]C6C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))))))))C))CC)CCCO5)CO)C)C

Functional groups:
CC(=O)OC, CO, COC, 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: 3.138

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Chemical structure download