Summary

IMPPAT Phytochemical identifier: IMPHY008626

Phytochemical name: Melongoside F

Synonymous chemical names:
melongoside f

External chemical identifiers:
CID:192242

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CCC4C3CC[C@]3(C4C[C@H]4[C@@H]3[C@H](C)C3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18-,19+,21?,22?,23?,24?,25+,26-,27-,28+,29-,30-,31+,32+,33-,34-,35+,36-,37+,38+,39?/m1/s1

InChIKey:
SOSXYUIKBSZONB-ASUAYYIXSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCC[C@]C=CCCC6CC[C@]C6C[C@H][C@@H]5[C@H]C)CO5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC=C(C)C, CO, COC(C)(C)OC, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)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: 2.723

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Chemical structure download