Nidulalin A
PubChem CID: 9926413
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| Compound Synonyms | Nidulalin A, CHEMBL91382, CHEBI:66625, F390, methyl (4R,4aS)-4,8-dihydroxy-6-methyl-9-oxo-4,9-dihydro-4aH-xanthene-4a-carboxylate, MEGxm0_000109, BDBM50081427, Q27135244, methyl (4R,4aS)-4,8-dihydroxy-6-methyl-9-oxo-4H-xanthene-4a-carboxylate, (4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-xanthene-4a-carboxylic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q04750, P15348 |
| Iupac Name | methyl (4R,4aS)-4,8-dihydroxy-6-methyl-9-oxo-4H-xanthene-4a-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVPTZDRKEDPTOX-WBMJQRKESA-N |
| Fcsp3 | 0.25 |
| Logs | -3.741 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.479 |
| Compound Name | Nidulalin A |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3904665818181816 |
| Inchi | InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1)O[C@@]3([C@@H](C=CC=C3C2=O)O)C(=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Peganum Hermala (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Peganum Multisectum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all