Summary

IMPPAT Phytochemical identifier: IMPHY002166

Phytochemical name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8

Synonymous chemical names:
agaveside b

External chemical identifiers:
CID:101529204

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-51-46(80-50-43(69)40(66)37(63)31(15-56)74-50)45(39(65)32(16-57)75-51)78-52-47(79-49-42(68)36(62)29(60)20-71-49)44(38(64)33(17-58)76-52)77-48-41(67)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/t21?,22-,23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+,47+,48-,49-,50-,51+,52-,53-,54-,55+/m0/s1

InChIKey:
OACSKEOLIDHUQF-FTUVSZNYSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCCCO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCOC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCCCO3)C2OC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCCCO3)C2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3CC3CCCCC3)C2CC2CCCCC2)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: 1.758

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Chemical structure download