Summary

IMPPAT Phytochemical identifier: IMPHY012391

Phytochemical name: Mimonoside A

Synonymous chemical names:
mimonosides a

External chemical identifiers:
CID:164386

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OC(C)C(C(C2O)O)O)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)OC1OC(C(C(C1O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O)C1OCC(C(C1O)O)O

InChI:
InChI=1S/C69H112O33/c1-25-36(74)41(79)46(84)58(92-25)100-55-44(82)40(78)31(21-70)94-62(55)98-52-49(87)54(53-43(81)38(76)29(72)23-90-53)99-60(50(52)88)101-56-48(86)51(97-57-45(83)39(77)30(73)24-91-57)32(22-71)95-61(56)96-35-13-14-66(7)33(65(35,5)6)12-15-68(9)34(66)11-10-27-28-20-64(3,4)16-18-69(28,19-17-67(27,68)8)63(89)102-59-47(85)42(80)37(75)26(2)93-59/h10,25-26,28-62,70-88H,11-24H2,1-9H3

InChIKey:
WJARUDQQRKPGCR-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCC)CCC6O))O))O)))))))))))))))C)))))C))))))CCC6OCOCCCC6O))O))O)))))))O))OCOCCCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))O))COCCCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CC(OC6OCCCC6OC6CCCCO6)CC(C6CCCCO6)O5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CC(OC6OCCCC6OC6CCCCO6)CC(C6CCCCO6)O5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5CC5CC(CC6CCCCC6CC6CCCCC6)CC(C6CCCCC6)C5)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: 1.938

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Chemical structure download