Flavylium
PubChem CID: 145858
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| Compound Synonyms | Flavylium, Enocyanin, 2-phenylchromenylium, Anthocyanins, Anthocyanidin, Anthocyanidins, Enocianina, Oenocyanin, Flavylium ion, UNII-F02KPB2508, Flavylium cation, 2-phenylbenzopyrylium, 14051-53-7, SCHEMBL342020, 2-Phenyl-1-benzopyran-1-ium, CHEBI:36121, DTXSID60864302, NWKFECICNXDNOQ-UHFFFAOYSA-N, F02KPB2508, 2-phenyl-1$l^{4}-chromen-1-ylium, FE71956, DA-52909, C22578, Q27116709, InChI=1/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+ |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | cccccc6))ccccc[o+]6)cccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Flavonoids |
| Description | Plant pigments of the flavonoid class, they are glycosides that on hydrolysis yield coloured aglycons called anthocyanidins. [ChEBI]. Anthocyanins is found in many foods, some of which are common bean, blackcurrant, cocoa bean, and garden onion. |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Anthocyanidins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 219.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylchromenylium |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H11O+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3ccccc3[o+]2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWKFECICNXDNOQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -5.914 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.995 |
| Synonyms | Anthocyanin, anthocyanidin, anthocyanin, anthocyanins, anththocyanin, antyocyanins, leucoanthocyanin, red anthocyanin |
| Esol Class | Moderately soluble |
| Functional Groups | c[o+]c |
| Compound Name | Flavylium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 207.081 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 207.081 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 207.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6494624 |
| Inchi | InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1 |
| Smiles | C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
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