Nidulalin B
PubChem CID: 10357534
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| Compound Synonyms | Nidulalin B, methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxybenzoate, CHEBI:215466, Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxybenzoic acid, 162857-76-3 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCRNYQHKTZTJPJ-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.734 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.341 |
| Compound Name | Nidulalin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.071384763636363 |
| Inchi | InChI=1S/C16H14O6/c1-8-6-11(18)14(12(19)7-8)15(20)9-4-3-5-10(17)13(9)16(21)22-2/h3-7,17-19H,1-2H3 |
| Smiles | CC1=CC(=C(C(=C1)O)C(=O)C2=C(C(=CC=C2)O)C(=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients