Summary
IMPPAT Phytochemical identifier: IMPHY010061
Phytochemical name: Furostan-12-one, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosyloxy)-26-beta-D-glucopyrano
Synonymous chemical names:agavoside g
External chemical identifiers:CID:3041804
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)O)O)OC1OCC(C(C1O)O)O)O)O)OInChI:
InChI=1S/C62H102O33/c1-21(19-83-54-46(78)42(74)39(71)31(15-63)87-54)8-11-62(82)22(2)36-30(95-62)13-28-26-7-6-24-12-25(9-10-60(24,4)27(26)14-35(68)61(28,36)5)86-57-48(80)43(75)50(33(17-65)89-57)91-58-49(81)44(76)51(34(18-66)90-58)92-59-53(94-56-47(79)41(73)37(69)23(3)85-56)52(40(72)32(16-64)88-59)93-55-45(77)38(70)29(67)20-84-55/h21-34,36-59,63-67,69-82H,6-20H2,1-5H3InChIKey:
RYNILKIIIYRQCG-UHFFFAOYSA-NDeepSMILES:
OCCOCOCCCCCC6)CCCC6CC=O)CC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O))))))))))))O))OFunctional groups:
CC(C)=O, CO, COC(C)(C)O, COC(C)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12Scaffold Graph/Node level:
OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12Scaffold Graph level:
CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC(CCCCCC4CCCCC4)CC3C12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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: 1.753
Chemical structure download
