Maritimetin
PubChem CID: 5281292
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| Compound Synonyms | Maritimetin, 576-02-3, CHEBI:6694, CHEMBL3298066, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one, 3',4',6,7-tetrahydroxyaurone, (Z)-2-(3,4-Dihydroxybenzylidene)-6,7-dihydroxybenzofuran-3(2H)-one, C08720, SCHEMBL6808382, DTXSID501318316, BDBM50022087, HY-N10742, CS-0634325, G88931, Q27107300, 6,7-Dihydroxy-2[(3,4-dihydroxyphenyl)methylene]-3(2H)-benzofuranone, 9CI, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3(2H)-one, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | O=C/C=C/cccccc6)O))O))))))/Occ5cccc6O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Aurone flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05067, P25099, P30543 |
| Iupac Name | (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one |
| Prediction Hob | 1.0 |
| Class | Aurone flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT78 |
| Xlogp | 2.2 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O6 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNIFOHGQPKXLJE-SDQBBNPISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.354 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.117 |
| Synonyms | 6,7-Dihydroxy-2[(3,4-dihydroxyphenyl)methylene]-3(2H)-benzofuranone, 9ci, maritimetin |
| Esol Class | Soluble |
| Functional Groups | c/C=C1OccC1=O, cO |
| Compound Name | Maritimetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 286.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.3449389428571425 |
| Inchi | InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6- |
| Smiles | C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aurone flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Bidens Bipinnata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cirsium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coreopsis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Psophocarpus Tetragonolobus (Plant) Rel Props:Reference:ISBN:9788185042114