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Mussaenoside

PubChem CID: 182423

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Compound Synonyms Mussaenoside, 64421-27-8, methyl (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate, Methyl (1R,2S,6S,9S)-9-hydroxy-9-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)non-4-ene-5-carboxylate, (1S,4aS,7S,7aS)-Methyl 7-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-, Methyl (1R,4as,7S,7as)-7-hydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid, Methyl (1R,4as,7S,7as)-7-hydroxy-7-methyl-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid, methyl (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylate, SCHEMBL9056451, CHEMBL3622811, DTXSID60982994, AKOS040760578, FS-8916, NS00093962, Cyclopenta[c]pyran-4-carboxylic acid, 1-(-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-, methyl ester, [1S-(1,4a,7,7a)]-, METHYL (1S,4AS,7S,7AS)-7-HYDROXY-7-METHYL-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,6H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATE, Methyl 1-(hexopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 155.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC3CCCC32)CC1
Np Classifier Class Iridoids monoterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 27.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2OCCC3CCCC32)OC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 594.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id P23219, P35354
Iupac Name methyl (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -1.6
Gsk 4 400 Rule True
Molecular Formula C17H26O10
Scaffold Graph Node Bond Level C1=CC2CCCC2C(OC2CCCCO2)O1
Prediction Swissadme 0.0
Inchi Key XBGJTRDIWPEIMG-DUMNYRKASA-N
Silicos It Class Soluble
Fcsp3 0.8235294117647058
Logs -0.997
Rotatable Bond Count 5.0
Logd -0.174
Synonyms mussaenoside
Esol Class Very soluble
Functional Groups CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1
Compound Name Mussaenoside
Prediction Hob Swissadme 0.0
Exact Mass 390.153
Formal Charge 0.0
Monoisotopic Mass 390.153
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 390.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.8971870000000008
Inchi InChI=1S/C17H26O10/c1-17(23)4-3-7-8(14(22)24-2)6-25-15(10(7)17)27-16-13(21)12(20)11(19)9(5-18)26-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1
Smiles C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Monoterpenoids

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  • 2. Outgoing r'ship FOUND_IN to/from Brandisia Hancei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Genista Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Mussaenda Incana (Plant) Rel Props:Reference:ISBN:9770972795006
  • 8. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Scyphiphora Hydrophyllacea (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Swertia Mussotii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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