Summary

IMPPAT Phytochemical identifier: IMPHY006865

Phytochemical name: (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3

Synonymous chemical names:
medicoside l

External chemical identifiers:
CID:102058351

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C60H96O30/c1-22-32(66)37(71)41(75)48(81-22)86-44-36(70)29(21-64)85-52(46(44)88-49-42(76)38(72)33(67)26(18-61)82-49)87-45-40(74)35(69)28(20-63)84-51(45)89-47-25(65)17-56(4)30-9-8-23-24-16-55(2,3)12-14-60(24,54(80)90-50-43(77)39(73)34(68)27(19-62)83-50)15-13-57(23,5)58(30,6)11-10-31(56)59(47,7)53(78)79/h8,22,24-52,61-77H,9-21H2,1-7H3,(H,78,79)/t22-,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-,56+,57+,58+,59-,60-/m0/s1

InChIKey:
RXOLZUNGPCPEOV-QXHMEWQWSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC3C1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 1.842

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Chemical structure download