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Multinoside A

PubChem CID: 5319943

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Compound Synonyms Multinoside A, 59262-54-3, 4H-1-Benzopyran-4-one, 3-[(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, Quercetin 3-glucosyl-(1->4)-rhamnoside, Quercetin 5-Glc-Rha, CHEBI:81186, DTXSID801317505, Quercetin 3-(4-glucosylrhamnoside), AKOS040734685, 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, C17563, Q27155132, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranoside
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 266.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1
Np Classifier Class Flavonols
Deep Smiles OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 43.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Prediction Hob 0.0
Class Flavonoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.7
Superclass Phenylpropanoids and polyketides
Subclass Flavonoid glycosides
Gsk 4 400 Rule False
Molecular Formula C27H30O16
Scaffold Graph Node Bond Level O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key CAENGMLSMONNBU-QLYOBGCHSA-N
Silicos It Class Soluble
Fcsp3 0.4444444444444444
Rotatable Bond Count 6.0
Synonyms Quercetin 3-glucosyl-(1->4)-rhamnoside, Quercetin 3-(4-glucosylrhamnoside), Quercetin 3-O-β-D-glucopyranosyl(1→4)-α-L-rhamnoside, Quercetin-3-β-D-glucopyranosyl-(1→4)-α-L-rhamnopyranoside, Quercetin 3-O-beta-D-glucopyranosyl(1→4)-alpha-L-rhamnoside, Quercetin-3-beta-D-glucopyranosyl-(1→4)-alpha-L-rhamnopyranoside, 3-[(6-Deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 3-[(6-Deoxy-4-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, Quercetin 3-O-beta-D-glucopyranosyl(1->4)-alpha-L-rhamnoside, Quercetin-3-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside, Multinoside A, multinoside a
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Multinoside A
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 610.153
Formal Charge 0.0
Monoisotopic Mass 610.153
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 610.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Esol -2.6792790372093043
Inchi InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Flavonoid-3-O-glycosides
Np Classifier Superclass Flavonoids

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  • 48. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729
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  • 57. Outgoing r'ship FOUND_IN to/from Prunus Speciosa (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 59. Outgoing r'ship FOUND_IN to/from Prunus Venosa (Plant) Rel Props:Reference:
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  • 63. Outgoing r'ship FOUND_IN to/from Prunus Zippeliana (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Rhodomyrtus Tomentosa (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Rosa Multiflora (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729
  • 66. Outgoing r'ship FOUND_IN to/from Salvia Tomentosa (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Sophora Tomentosa (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Sorbaria Tomentosa (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Strychnos Tomentosa (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Terminalia Tomentosa (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Tinospora Tomentosa (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Trema Tomentosa (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Uncaria Tomentosa (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Vitis Tomentosa (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Wrightia Tomentosa (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Xantolis Tomentosa (Plant) Rel Props:Reference:
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