Summary

IMPPAT Phytochemical identifier: IMPHY007560

Phytochemical name: Acetylsoyasaponin A3

Synonymous chemical names:
acetylsoyasaponin a3

External chemical identifiers:
CID:14186194

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Chemical structure information

SMILES:
OCC1(C)C(CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(C(C1OC1OCC(C(C1O)OC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)O)O)(C)C)C)C)C)OC1OC(C(=O)O)C(C(C1OC1OCC(C(C1O)O)O)O)O

InChI:
InChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75)

InChIKey:
UDWZSXHXZXHZJR-UHFFFAOYSA-N

DeepSMILES:
OCCC)CCCCC6CCCC6CC=CC6C)CCCC6CCCC6OCOCCCC6O))OCOCCOC=O)C))))CCC6OC=O)C))))OC=O)C))))OC=O)C)))))))))O)))))))O))C)C))))C)))))))))C)))))C))))OCOCC=O)O))CCC6OCOCCCC6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)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: 2.102

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Chemical structure download