Summary

IMPPAT Phytochemical identifier: IMPHY000263

Phytochemical name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymet

Synonymous chemical names:
azukisaponin vi

External chemical identifiers:
CID:101942167

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]3(C)CC[C@]4([C@@H](C3)C3=CC[C@H]5[C@@]([C@@]3(CC4)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@]3(C)CO)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C54H86O25/c1-49-13-14-50(2,48(71)79-46-40(68)35(63)32(60)26(75-46)20-72-44-38(66)33(61)30(58)24(18-55)73-44)17-23(49)22-7-8-28-51(3)11-10-29(52(4,21-57)27(51)9-12-54(28,6)53(22,5)16-15-49)76-47-42(37(65)36(64)41(77-47)43(69)70)78-45-39(67)34(62)31(59)25(19-56)74-45/h7,23-42,44-47,55-68H,8-21H2,1-6H3,(H,69,70)/t23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,44+,45-,46-,47+,49+,50+,51-,52+,53+,54+/m0/s1

InChIKey:
YRJVEPWBEBAMTP-ALIOCGAUSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O[C@@H]O[C@H]C=O)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)))))))))))))))))))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)O, CC=C(C)C, CO, 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(OC1CCCC(COC2CCCCO2)O1)C1CCC2CCC3C(=CCC4C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC34)C2C1

Scaffold Graph/Node level:
OC(OC1CCCC(COC2CCCCO2)O1)C1CCC2CCC3C(CCC4C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)C2C1

Scaffold Graph level:
CC(CC1CCCC(CCC2CCCCC2)C1)C1CCC2CCC3C(CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2C1

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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: 2.145

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Chemical structure download