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3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

PubChem CID: 11972331

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 367.0
Hydrogen Bond Donor Count 12.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1
Np Classifier Class Anthocyanidins
Deep Smiles OC=O)CC=O)OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 56.0
Classyfire Class Flavonoids
Scaffold Graph Node Level C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 1360.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule False
Molecular Formula C33H35O23+
Scaffold Graph Node Bond Level c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1
Prediction Swissadme 0.0
Inchi Key YUUVWWMPUDXXPV-QVSLJVSESA-O
Silicos It Class Soluble
Fcsp3 0.4242424242424242
Logs -2.502
Rotatable Bond Count 15.0
Logd -0.1
Synonyms delphinidin 35-di-o-6-o-malonyl-beta-d-glucoside
Esol Class Very soluble
Functional Groups CC(=O)O, CO, COC(C)=O, cO, cO[C@@H](C)OC, c[o+]c
Compound Name 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 799.157
Formal Charge 1.0
Monoisotopic Mass 799.157
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 799.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -1.1651725714285739
Inchi InChI=1S/C33H34O23/c34-11-3-15-12(16(4-11)53-32-29(48)27(46)25(44)18(55-32)8-50-22(41)6-20(37)38)5-17(31(52-15)10-1-13(35)24(43)14(36)2-10)54-33-30(49)28(47)26(45)19(56-33)9-51-23(42)7-21(39)40/h1-5,18-19,25-30,32-33,44-49H,6-9H2,(H5-,34,35,36,37,38,39,40,43)/p+1/t18-,19-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1
Smiles C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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