Summary

IMPPAT Phytochemical identifier: IMPHY013671

Phytochemical name: Melongoside O

Synonymous chemical names:
melongoside o

External chemical identifiers:
CID:131750948

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(O)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O

InChI:
InChI=1S/C45H74O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h5,19-20,22-42,46-57H,6-18H2,1-4H3

InChIKey:
BEYZWBAAOITTJU-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6O))OCOCCO))CCC6O))O))O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CC(OC4CCCCO4)CCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CC8CCCCC8)C7)CC6CCC54)C3C2)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: Furostane steroids

NP-Likeness score: 2.152

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Chemical structure download