Melacacidin
PubChem CID: 169996
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| Compound Synonyms | Melacacidin, 38081-16-2, Epimesquitol-4alpha-ol, 3,3',4,4',7,8-Hexahydroxyflavan, M23MQJ2D23, NSC93086, (-)-Melacacidin, Melacacidin, (-)-, UNII-M23MQJ2D23, SCHEMBL2146441, DTXSID60959025, EPIMESQUITOL-4.ALPHA.-OL, LMPK12020192, NSC-93086, (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7,8-tetrol, Q6810939, (2R,3R,4R)-2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,4,7,8-TETROL, 2H-1-BENZOPYRAN-3,4,7,8-TETROL, 2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2R-(2.ALPHA.,3.ALPHA.,4.ALPHA.))-, 2H-1-Benzopyran-3,4,7,8-tetrol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-(2alpha,3alpha,4alpha))- |
|---|---|
| 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 | O[C@H][C@@H]O)[C@H]Occ6cccc6O))O)))))))cccccc6)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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7,8-tetrol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O7 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc3O2)cc1 |
| Inchi Key | JEUXGAUBSWADEA-MRVWCRGKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | melacacidin |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Melacacidin |
| 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 |
| Inchi | InChI=1S/C15H14O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,11,13-14,16-21H/t11-,13-,14-/m1/s1 |
| Smiles | C1=CC(=C(C=C1[C@@H]2[C@@H]([C@@H](C3=C(O2)C(=C(C=C3)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 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Amara (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Albizia Lebbeck (Plant) Rel Props:Reference:ISBN:9788171360536