Summary

IMPPAT Phytochemical identifier: IMPHY010063

Phytochemical name: Agavasaponin H

Synonymous chemical names:
agavasaponin h, agavoside h

External chemical identifiers:
CID:3041805

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2)CCC2C3CC(=O)C3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)OC1OC(C)C(C(C1O)O)O)O)OC1OCC(C(C1O)O)O)O)O)O

InChI:
InChI=1S/C68H112O37/c1-22(20-91-59-49(85)45(81)42(78)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-62-51(87)46(82)54(35(18-71)98-62)100-63-52(88)47(83)55(36(19-72)99-63)101-65-58(57(43(79)34(17-70)97-65)103-60-48(84)41(77)31(73)21-92-60)104-64-53(89)56(40(76)25(4)94-64)102-61-50(86)44(80)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3

InChIKey:
UUFUBRZQDOOECH-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6)CCCC6CC=O)CC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCC)CCC6O))OCOCC)CCC6O))O))O)))))))O)))))))OCOCCCC6O))O))O)))))))O))))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12

Scaffold Graph/Node level:
OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12

Scaffold Graph level:
CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCC(CC7CCCCC7)C6)CC5)CC4)CC3CCC2C2CC3CC(CCCCCC4CCCCC4)CC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids

NP-Likeness score: 1.628

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Chemical structure download