Summary

IMPPAT Phytochemical identifier: IMPHY013511

Phytochemical name: Madhucoside B

Synonymous chemical names:
madhucosides b

External chemical identifiers:
CID:70697914, ChEBI:66653

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@@H]([C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O[C@@H]3OC[C@]([C@H]3O)(O)CO)O)O)O)(C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C69H112O36/c1-25-36(78)41(83)44(86)56(95-25)99-47-34(19-71)98-59(51(45(47)87)101-55-43(85)38(80)31(76)20-92-55)100-48-37(79)26(2)96-57(46(48)88)102-49-39(81)32(77)21-93-58(49)105-62(90)68-13-11-63(3,4)15-28(68)27-9-10-35-64(5)16-30(75)54(65(6,22-72)52(64)29(74)17-67(35,8)66(27,7)12-14-68)104-60-50(42(84)40(82)33(18-70)97-60)103-61-53(89)69(91,23-73)24-94-61/h9,25-26,28-61,70-89,91H,10-24H2,1-8H3/t25-,26-,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-,56-,57-,58-,59-,60-,61-,64+,65-,66+,67+,68-,69+/m0/s1

InChIKey:
GOCQBMDZEDNKSZ-RAJYQNHOSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O)[C@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)C[C@@H]O)[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)CO)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@][C@H]5O))O)CO))))))))O))O)))))))O))))))))))))))C)C))))))))))O[C@H][C@@H]6O))C)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1OCCCC1OC1CC(OC2OCC(OC3CCCCO3)CC2OC2CCCCO2)CCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCCC1OC1CC(OC2OCC(OC3CCCCO3)CC2OC2CCCCO2)CCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1CC1CCCC(CC2CCC(CC3CCCCC3)CC2CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCC5)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: 1.983

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Chemical structure download