Summary

IMPPAT Phytochemical identifier: IMPHY008630

Phytochemical name: Melongoside M

Synonymous chemical names:
melongoside m

External chemical identifiers:
CID:131752991

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O

InChI:
InChI=1S/C57H92O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-50)80-51-42(69)38(65)35(62)30(16-58)76-51/h6,21-23,25-54,58-72H,7-20H2,1-5H3

InChIKey:
FFTWIVOEQHKWJW-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))OCOCC)CCC6O))O))OCOCCO))CCC6O))O))O))))))))))))OCOCCO))CCC6O))O))OCOCCO))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3OCCC(OC4CCC(OC5CCCCO5)CO4)C3OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCC(OC4CCCCO4)CO3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3CC3CCC(CC4CCCCC4)CC3)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: 1.84

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Chemical structure download