Summary

IMPPAT Phytochemical identifier: IMPHY007115

Phytochemical name: Dehydrosoyasaponin I

Synonymous chemical names:
22-ketone,3-o-[alpha-l-rhamnopyranosyl-(1¡ú2)-beta-d-galactopyranosyl-(1¡+, dehydro-soyasaponin-i, dehydrosoyasaponin i

External chemical identifiers:
CID:656760, ChEBI:34668, ZINC:ZINC000253390099, SureChEMBL:SCHEMBL19798149, MolPort-044-754-059

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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]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2=O)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/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1

InChIKey:
CROUPKILZUPLQA-ITVSDQETSA-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]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6=O))))))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)=O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C3=CCC4C5CCC(OC6OCCCC6OC6OCCCC6OC6CCCCO6)CC5CCC4C3CCC12

Scaffold Graph/Node level:
OC1CCCC2C1CCC1C2CCC2C3CCC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CC3CCC21

Scaffold Graph level:
CC1CCCC2C1CCC1C2CCC2C3CCC(CC4CCCCC4CC4CCCCC4CC4CCCCC4)CC3CCC21

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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: 2.48

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Chemical structure download