Melannin
PubChem CID: 442808
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| Compound Synonyms | Melannin, Melanettin, 58115-08-5, 6-hydroxy-4-(4-hydroxyphenyl)-7-methoxychromen-2-one, CHEBI:6728, DTXSID50331957, 6-Hydroxy-4-(4-hydroxyphenyl)-7-methoxycoumarin, CHEMBL2397755, DTXCID80283051, LMPK12100004, Q27107313 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C(C2CCCCC2)C1 |
| Np Classifier Class | Neoflavonoids |
| Deep Smiles | COcccoc=O)ccc6cc%10O))))cccccc6))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Neoflavonoids |
| Description | Constituent of the heartwood of Dalbergia melanoxylon [CCD] |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CCCCC2O1 |
| Classyfire Subclass | Neoflavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-hydroxy-4-(4-hydroxyphenyl)-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Class | Neoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Neoflavones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUGUGFBIYQBLCS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.668 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.603 |
| Synonyms | 6-Hydroxy-4-(4-hydroxyphenyl)-7-methoxycoumarin, Melannin, melanettin, melanettin [6-hydroxy-7-methoxy-4-(4- hydroxyphenyl)coumarin] |
| Substituent Name | 4-phenylcoumarin, Hydroxycoumarin, Coumarin, 1-benzopyran, Methoxyphenol, Benzopyran, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Lactone, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Melannin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0737649238095233 |
| Inchi | InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 |
| Smiles | COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Neoflavones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Indicum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cuscuta Reflexa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Plumbago Auriculata (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rubus Rigidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all