Summary

IMPPAT Phytochemical identifier: IMPHY008392

Phytochemical name: (3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthr

Synonymous chemical names:
momorcharaside b

External chemical identifiers:
CID:131828

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2CC[C@H]3C(=CCC4[C@]3(C)CC[C@]3([C@@]4(C)CC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](C(O)(C)C)O)O)O)C)C)C2(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3/t18-,19+,21-,22+,23?,24?,25-,26+,27-,28+,29+,30+,31-,34+,35+,36-/m0/s1

InChIKey:
BQQVUJRUVFZIJJ-MCUCJKLQSA-N

DeepSMILES:
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

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(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)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: 3.006

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Chemical structure download