(4-Hydroxy-3-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate
PubChem CID: 23723040
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MLS000563518, CHEMBL1864002, HMS2271P08, SMR000470882 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P83916, Q9UNA4, P39748, O89049, O75496, O94925, P01215, Q03431 |
| Iupac Name | (4-hydroxy-3-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCBPPQVWOYURFN-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.802 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.737 |
| Compound Name | (4-Hydroxy-3-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.475227888888889 |
| Inchi | InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)14(8)19(25)27-13-6-9(2)16(22)15(10(13)3)18(24)26-4/h5-7,21-23H,1-4H3 |
| Smiles | CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)O)C(=O)OC)C)O)C=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trocholejeunea Sandvicensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Usnea Longissima (Plant) Rel Props:Source_db:npass_chem_all