Flavylium, 3,3',4',5,5',7-hexahydroxy-
PubChem CID: 128853
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| Compound Synonyms | Delphinidin, 13270-61-6, 3,3',4',5,5',7-Hexahydroxyflavylium, 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol, Flavylium, 3,3',4',5,5',7-hexahydroxy-, BRN 1691007, CHEBI:28436, 031A4BN94T, UNII-031A4BN94T, 1-Benzopyrylium, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-, 1-Benzopyryium, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-, CHEMBL590878, Delphinidin cation, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium, Delfinidol, 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyryliumchlorid, Chlorure de 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium, SCHEMBL22370, CHEMBL276780, NIOSH/LK9810000, DTXSID80862123, BDBM644036, US11866416, Compound PBF, BDBM50326997, LMPK12010001, AKOS032954895, LK98100000, NS00074136, C05908, 3,3',4',5,5',7-Hexahydroxyflavylium acid anion, BRD-K79107392-003-01-4, BRD-K79107392-003-02-2, Q63409071, Flavylium, 3,3',4',5,5',7-hexahydroxy-, acid anion, Benzopyrylium, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-, acid anion |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OcccO)ccc6)[o+]ccc6)O))cccO)ccc6)O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from olives (Olea europaea). Delphinidin 3-xyloside 7-rhamnosylglucoside is found in fats and oils, herbs and spices, and fruits. |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Hydroxyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9, n.a., P28907 |
| Iupac Name | 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT870 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxyflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H11O7+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3ccccc3[o+]2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKHRCGUTYDNCLE-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.457 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 2.103 |
| Synonyms | Delphinidin 3-xyloside 7-rhamnosylglucoside, Delphinidin 7-O-[a-L-rhamnopyranosyl-(1->?)-b-D-glucopyranoside] 3-O-D-xyloside, Delphinidin 7-rhamnosylglucoside 3-xyloside, 3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chloride, 3,3',4',5,5',7-Hexahydroxyflavylium chloride, 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrilium(1+), 9CI, 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chloride, Delfinidol, Delfinidol chloride, Delphinidin, Delphinidine, Delphinidol, Ephdine, Myrtillin B, Hibiscin, 3,3',4',5,5',7-Hexahydroxyflavylium, Chlorure de 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium, 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyryliumchlorid, Delphinidin chloride, IdB 1056, 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium, delphindin |
| Substituent Name | 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, 3'-hydroxyflavonoid, Anthocyanidin, 1-benzopyran, Benzopyran, Pyrogallol derivative, Benzenetriol, Resorcinol, 1,2-diphenol, Phenol, Benzenoid, Monocyclic benzene moiety, Heteroaromatic compound, Polyol, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organic chloride salt, Organic salt, Organooxygen compound, Organic zwitterion, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cO, c[o+]c |
| Compound Name | Flavylium, 3,3',4',5,5',7-hexahydroxy- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 303.05 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 303.05 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 303.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.965507018181818 |
| Inchi | InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | 7-hydroxyflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
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FOUND_INto/from Actinidia Chinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aglaia Elaeagnoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
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