Melanoxoin
PubChem CID: 53262825
Connections displayed (default: 10).
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| Compound Synonyms | Melanoxoin, CHEBI:67393, CHEMBL1801608, Q27135853, (2,5-dihydroxy-4-methoxyphenyl)-(3-hydroxy-4-methoxyphenyl)methanone |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2,5-dihydroxy-4-methoxyphenyl)-(3-hydroxy-4-methoxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCGYLYGMIXXHOU-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.318 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.722 |
| Compound Name | Melanoxoin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7200373428571423 |
| Inchi | InChI=1S/C15H14O6/c1-20-13-4-3-8(5-11(13)17)15(19)9-6-12(18)14(21-2)7-10(9)16/h3-7,16-18H,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C(=O)C2=CC(=C(C=C2O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Pterocarpus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Pterocarpus Dalbergioides (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Pterocarpus Erinaceus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Pterocarpus Grandiflorus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Pterocarpus Macrocarpus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Pterocarpus Marsupium (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Pterocarpus Officinalis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all