Summary

IMPPAT Phytochemical identifier: IMPHY004313

Phytochemical name: (3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3

Synonymous chemical names:
momorcharaside a

External chemical identifiers:
CID:131861

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC[C@H]4C(=CCC5[C@]4(C)CC[C@]4([C@@]5(C)CC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](C(O)(C)C)O)O)O)C)C)C3(C)C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3/t19-,20+,22-,23+,24+,25?,26?,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37-,40+,41+,42-/m0/s1

InChIKey:
WBYJYPOPDKQBQJ-SAWDJCFZSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCCC[C@H]C=CCC[C@]6C)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H][C@H][C@H]CO)C)C))O))O))O))C))))))C))))))))C6C)C))))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)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: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 2.615

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Chemical structure download