Summary

IMPPAT Phytochemical identifier: IMPHY003961

Phytochemical name: Dtxsid20970630

Synonymous chemical names:
azukisaponin iis, soyasaponin iiis

External chemical identifiers:
CID:171432

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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)OC2CC[C@]3(C(C2(C)CO)CC[C@@]2(C3CC=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

InChI:
InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22-,23?,24?,25+,26?,27+,28+,29-,30+,31-,32+,33-,35+,36-,38-,39+,40?,41-,42-/m1/s1

InChIKey:
OKIHRVKXRCAJFQ-ZYNCYBBUSA-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))))OCCC[C@]CC6C)CO)))CC[C@@]C6CC=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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1

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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: 2.728

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Chemical structure download