Summary

IMPPAT Phytochemical identifier: IMPHY005107

Phytochemical name: Sapindoside C

Synonymous chemical names:
sapindoside c

External chemical identifiers:
CID:21669951

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Chemical structure information

SMILES:
OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O

InChI:
InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)35(59)28(21-67-42)70-43-38(62)36(60)34(58)27(19-53)69-43)39(63)44(68-23)73-41-33(57)26(55)20-66-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1

InChIKey:
BECKQSNYULYJHB-LQKGKWEGSA-N

DeepSMILES:
OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C))))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))O)))))))O))O

Functional groups:
CC(=O)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:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCC(OC6CCCCO6)CO5)CCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCOC(OC4CCCOC4OC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCC(CC4CCCCC4CC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.458

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Chemical structure download