Monodictyphenone
PubChem CID: 16114922
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| Compound Synonyms | Monodictyphenone, 2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic acid, CHEBI:64398, CHEMBL373394, BDBM50204913, Q27133262, 865625-70-3 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177, P47199, P23219, P11511 |
| Iupac Name | 2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMNWQJSVQOCNEM-UHFFFAOYSA-N |
| Fcsp3 | 0.0666666666666666 |
| Logs | -3.511 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.708 |
| Compound Name | Monodictyphenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 288.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.515238142857143 |
| Inchi | InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21) |
| Smiles | CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all