Leucocianidol
PubChem CID: 440833
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| Compound Synonyms | Leucocianidol, Leucocyanidol, Leukocyanidine, Leucoanthocyanidol, 93527-39-0, Catechin-4beta-ol, Leucocyanidin, (2R,3S,4S)-leucocyanidin, 3,4-Cyanidiol, 2,3-trans-3,4-cis-Leucocyanidin, Procyanidol, (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol, CHEBI:11412, 2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol, Leucocianidol (INN), Flavan (TN), CHEMBL124022, SCHEMBL1649595, DTXSID70331530, 2,3-trans,3,4-cis-Leucocyanidin, LMPK12020203, NS00125234, C05906, D08112, F82290, Q8085718, 2r-(3,4-dihydroxyphenyl)chromane-3t,4t,5,7-tetrol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | OcccO[C@H]cccccc6)O))O)))))[C@H][C@H]c6cc%10)O)))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O7 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBZWTSHAFILOTE-SOUVJXGZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 1.0 |
| Synonyms | leuco-cyanidin, leucocyanidin, leucocyanidin(5,7,3',4'-tetrahydroxyflavan-3,4-diol), leucocyanidol |
| Esol Class | Very soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Leucocianidol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 306.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6040103636363632 |
| Inchi | InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 |
| Smiles | C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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