Protocatechuic acid
IUPAC name: 3,4-dihydroxybenzoic acid
CAS Number: 99-50-3
Class: Phenolic compound
Mushrooms contain this compound
8 mushrooms
| MushID | Thai name | Common name | Scientific name | Family |
|---|---|---|---|---|
| 1 | เห็ดหลินจือ | Lingzhi | Ganoderma lucidum ( Curtis ) P. Karst. | Ganodermataceae |
| 22 | เห็ดตับเต่าขนมปังกะโหลก | Penny bun | Boletus edulis Bull. ex Fr. | Boletaceae |
| 3 | เห็ดแครง | Spit gills | Schizophyllum commune Fr. | Schizophyllaceae |
| 5 | เห็ดนางรมขาว | Oyster mushroom | Pleurotus ostreatus (Jacq.ex.Fr) Kummer | Pleurotaceae |
| 13 | เห็ดหอม | shiitake | Lentinus edodes (Berk.) Sing. | Marasmiaceae |
| 20 | เห็ดกระดุม | button mushroom | Agaricus bisporus | Agaricaceae |
| 21 | เห็ดตีนแรด(ตับเต่าขาว) | - | Tricholoma crassum(Berk.)Sacc. | Tricholomataceae |
| 30 | เห็ดมันปู | Chanterelle | Cantharellus cibarius Fr. | Cantharellaceae |
3D Structure
2D Structure
Compound Properties
SMILES
OC(=O)c1ccc(c(c1)O)OPhysicochemical Properties
| Formula | C7H6O4 |
| Molecular wieght(g/mol) | 154.12 |
| Num. of Heavy atoms | 11 |
| Num. of Aromatic Heavy atoms | 6 |
| Fraction Csp3 | 0.00 |
| Num. of Rotatable bonds | 1 |
| Num. of H-bond acceptors | 4 |
| Num. of H-bonds donors | 3 |
| Molar Refractivity | 37.45 |
| TPSA (square Angstrom) | 77.76 |
Lipophilicity
| iLOGP | 0.66 |
| XLOGP3 | 1.15 |
| WLOGP | 0.80 |
| MLOGP | 0.40 |
| Silicos-IT LOGP | 0.26 |
| Consensus LOGP | 0.65 |
Water Solubility
| ESOL | |||||||
|---|---|---|---|---|---|---|---|
| LogS | -1.86 | Solubility(mg/ml) | 2.14E+00 | Solubility(mol/l) | 1.39E-02 | Class | Very soluble |
| Ali | |||||||
| LogS | -2.38 | Solubility(mg/ml) | 6.46E-01 | Solubility(mol/l) | 4.19E-03 | Class | Soluble |
| Silicos-IT | |||||||
| LogS | -0.60 | Solubility(mg/ml) | 3.83E+01 | Solubility(mol/l) | 2.48E-01 | Class | Soluble |
Pharmacokinetics
| GI absorbtion | High |
| BBB permeant | No |
| Pgp substrate | No |
| CYP1A2 inhibitor | No |
| CYP2C19 inhibitor | No |
| CYP2C9 inhibitor | No |
| CYP2D6 inhibitor | No |
| CYP3A4 inhibitor | Yes |
| Log Kp (skin permeation) (cm/s) | -6.42 |
Druglikeness
| Lipinski Num. violations | 0 |
| Ghose Num. violations | 3 |
| Veber Num. violations | 0 |
| Egan Num. violations | 0 |
| Muegge Num. violations | 1 |
| Bioavailability Score | 0.56 |
Medicinal Chemistry
| PAINS Num. of alerts | 1 |
| Brenk Num. of alerts | 1 |
| Leadlikeness Num. of violations | 1 |
| Synthetic Accessibility | 1.07 |
Biological Activity
| Biological Activity | JID |
|---|---|
| Antioxidant | 10 |
| Antioxidant | 27 |
| Antibacterial | 54 |
| Antimicrobial | 11 |