Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001296

Phytochemical name: Aescin

Synonymous chemical names:
aescin

External chemical identifiers:
CID:CID_4555259, Molport-044-193-492

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Chemical structure information

SMILES:
OCC1OC(OC2C(OC(C(C2O)OC2OC(CO)C(C(C2O)O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CC(C2(C3CC(C)(C)C(C2OC(=O)C)OC(=O)C(=CC)C)CO)O)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)

InChIKey:
AXNVHPCVMSNXNP-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCC6O))OCOCCO))CCC6O))O))O)))))))C=O)O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6OC=O)C))))OC=O)C=CC))C))))))))CO)))O))))))))C)))))C)))))))))CCC6O))O))O

Functional groups:
CO, COC(OC)C, COC(C)OC, CC(=O)O, CC=C(C)C, COC(C)=O, CC=C(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)CC4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(OC3CCCCO3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(CC3CCCCC3)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: 2.488

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Chemical structure download