Summary

IMPPAT Phytochemical identifier: IMPHY003071

Phytochemical name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(6R,7S,9S,10S,13S,15R,16R)-10,15-dihydroxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxym

Synonymous chemical names:
bioside

External chemical identifiers:
CID:3084119

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CC3CCC4C([C@]3(C[C@H]2O)C)C[C@@H]([C@]2(C4CC3C2[C@@H]([C@]2(O3)CCCCO2)C)C)O)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C38H62O15/c1-16-27-23(53-38(16)8-4-5-9-48-38)11-20-18-7-6-17-10-22(21(41)13-36(17,2)19(18)12-26(42)37(20,27)3)49-34-32(47)30(45)33(25(15-40)51-34)52-35-31(46)29(44)28(43)24(14-39)50-35/h16-35,39-47H,4-15H2,1-3H3/t16-,17?,18?,19?,20?,21+,22+,23?,24+,25+,26-,27?,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38+/m0/s1

InChIKey:
MTZLHTRAIKFJLJ-PYUCPRTRSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CCCCCC[C@]6C[C@H]%10O)))C))C[C@@H][C@]C6CCC5[C@@H][C@]O5)CCCCO6))))))C))))))C))O)))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O

Functional groups:
CO, CO[C@@H](C)OC, CO[C@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)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: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 2.552

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Chemical structure download