Summary

IMPPAT Phytochemical identifier: IMPHY005795

Phytochemical name: 3-(alpha-Rhamnopyranopyranosyl-(1-2)-beta-glucopyranosyl-(1-3)-beta-glucopyranosyl-(beta-xylopyranosyl-(1-4)-alpha-rhamnopyranosyl-(1-2))-beta-glucopyranosyl)-2-hydroxy-5-alpha-spirostane

Synonymous chemical names:
agaveside c

External chemical identifiers:
CID:195781

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Chemical structure information

SMILES:
OCC1OC(OC2CC3CCC4C(C3(CC2O)C)CCC2(C4CC3C2C(C2(O3)CCC(CO2)C)C)C)C(C(C1O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)OC1OCC(C(C1O)O)O)O

InChI:
InChI=1S/C62H102O31/c1-21-9-12-62(81-19-21)22(2)36-32(93-62)14-28-26-8-7-25-13-31(29(66)15-61(25,6)27(26)10-11-60(28,36)5)84-58-52(92-57-48(79)49(38(69)24(4)83-57)88-54-45(76)39(70)30(67)20-80-54)51(42(73)34(17-64)86-58)90-59-53(91-55-46(77)43(74)37(68)23(3)82-55)50(41(72)35(18-65)87-59)89-56-47(78)44(75)40(71)33(16-63)85-56/h21-59,63-79H,7-20H2,1-6H3

InChIKey:
CKIHADOGTATGRK-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCCCC6CC%10O)))C))CCCC6CCC5CCO5)CCCCO6))C)))))C))))))C))))))))))))CCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))OCOCCO))CCC6O))O))O)))))))O)))))))OCOCC)CCC6O))OCOCCCC6O))O))O)))))))O

Functional groups:
CO, COC(C)(C)OC, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCOC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3C(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CCCC3CC3CCCC(CC4CCCCC4)C3CC3CCCCC3)C2)CC1

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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: Spirostane steroids

NP-Likeness score: 1.746

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Chemical structure download