Summary

IMPPAT Phytochemical identifier: IMPHY003196

Phytochemical name: 3beta-(alpha-L-Rhamnosyl-(1-2),beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl(beta-D-xylopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-25R-5alpha-spirostane

Synonymous chemical names:
agaveside d

External chemical identifiers:
CID:3083320

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)OC1OCC(C(C1O)O)O)O)OC1OC(CO)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O

InChI:
InChI=1S/C62H102O30/c1-22-9-14-62(80-20-22)23(2)36-32(92-62)16-30-28-8-7-26-15-27(10-12-60(26,5)29(28)11-13-61(30,36)6)83-58-52(91-57-48(78)44(74)49(35(19-65)86-57)87-55-46(76)42(72)37(67)24(3)81-55)51(41(71)33(17-63)84-58)89-59-53(90-56-47(77)43(73)38(68)25(4)82-56)50(40(70)34(18-64)85-59)88-54-45(75)39(69)31(66)21-79-54/h22-59,63-78H,7-21H2,1-6H3

InChIKey:
NAQDYYJRPQGJHX-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O)))))))OCOCCO))CCC6O))O))OCOCC)CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3C(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CCCC3CC3CCCC(CC4CCCCC4)C3CC3CCCCC3)CC2)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: 1.716

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Chemical structure download