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Mimengoside B

PubChem CID: 54586748

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Compound Synonyms Mimengoside B, CHEMBL1779151
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 346.0
Hydrogen Bond Donor Count 13.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3CC3CCCCC3)CC2)CC1
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O))C)))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6[C@H]OC))C=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))CO))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 77.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3OC3CCCCO3)OC2)OC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 2070.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14R,14aR,14bS)-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -0.2
Gsk 4 400 Rule False
Molecular Formula C55H92O22
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCC(OC6CCCCO6)CO5)C4OC4CCCCO4)CCC3C2C1
Prediction Swissadme 0.0
Inchi Key FOSCLSOVGLTOKV-BLXPMSAXSA-N
Fcsp3 0.9636363636363636
Rotatable Bond Count 13.0
Synonyms mimengoside b, mimengosides b
Functional Groups CC=C(C)C, CO, COC, CO[C@@H](C)OC
Compound Name Mimengoside B
Prediction Hob Swissadme 0.0
Exact Mass 1104.61
Formal Charge 0.0
Monoisotopic Mass 1104.61
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1105.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.734177799999998
Inchi InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17-15-53(26,54)7/h18,24-25,27-49,56-68H,10-17,19-23H2,1-9H3/t24-,25+,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,51-,52-,53+,54+,55+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7([C@@H]6[C@@H](C=C8[C@]7(CC[C@@]9([C@H]8CC(CC9)(C)C)CO)C)OC)C)C)C)O)CO)O)O)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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