Summary

IMPPAT Phytochemical identifier: IMPHY002186

Phytochemical name: Saponin A

Synonymous chemical names:
saponin a

External chemical identifiers:
CID:101638317, ZINC:ZINC000255265205

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Chemical structure information

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

InChI:
InChI=1S/C48H76O19/c1-20-28(53)30(55)34(59)40(62-20)66-36-31(56)29(54)24(18-49)63-41(36)67-37-33(58)32(57)35(39(60)61)65-42(37)64-27-10-11-45(5)25(46(27,6)19-50)9-12-48(8)38(45)23(51)15-21-22-16-43(2,3)17-26(52)44(22,4)13-14-47(21,48)7/h15,20,22,24-38,40-42,49-50,52-59H,9-14,16-19H2,1-8H3,(H,60,61)/t20-,22-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1

InChIKey:
SMRPGWBDLOQHOS-VOQKIMHTSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCCC4CC4CCCCC4)CCC3C12

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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: 2.476

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Chemical structure download