Summary

IMPPAT Phytochemical identifier: IMPHY000217

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

Synonymous chemical names:
azukisaponin iv

External chemical identifiers:
CID:102234617

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@]5(C)C(=O)O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40-,44+,45+,46+,47+,48-/m0/s1

InChIKey:
SDSUINASRZZKPO-BPQUTZAJSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)C=O)O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))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(=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(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCC(CCC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)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: 2.251

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Chemical structure download