Summary

IMPPAT Phytochemical identifier: IMPHY007814

Phytochemical name: Soyasaponin VI

Synonymous chemical names:
chromosaponin i, soyasaponin vi

External chemical identifiers:
CID:164453

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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)C[C@H]2O[C@H]2CC(=O)C(=C(O2)C)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/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)/t24-,26-,28+,29+,30+,31-,32+,33-,35-,36-,37+,38-,39-,40-,41+,42-,43+,44+,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1

InChIKey:
ONAAMCDHQSWPDU-BKUHCKHBSA-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)C[C@H]6O[C@H]CC=O)C=CO6)C))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, CC1=C(O)C(=O)C[C@H](OC)O1, 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=C1C=COC(OC2CCCC3C4=CCC5C6CCC(OC7OCCCC7OC7OCCCC7OC7CCCCO7)CC6CCC5C4CCC23)C1

Scaffold Graph/Node level:
OC1CCOC(OC2CCCC3C2CCC2C4CCC5CC(OC6OCCCC6OC6OCCCC6OC6CCCCO6)CCC5C4CCC32)C1

Scaffold Graph level:
CC1CCCC(CC2CCCC3C2CCC2C3CCC3C4CCC(CC5CCCCC5CC5CCCCC5CC5CCCCC5)CC4CCC32)C1

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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: 2.293

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Chemical structure download