Noreugenin
PubChem CID: 5375252
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| Compound Synonyms | Noreugenin, 1013-69-0, 5,7-Dihydroxy-2-methyl-4H-chromen-4-one, 5,7-Dihydroxy-2-methylchromone, 5,7-dihydroxy-2-methylchromen-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-methyl-, 5,7-Dihydroxy-2-methyl-4H-1-benzopyran-4-one, 2-Methyl-5,7-dihydroxychromone, MFCD03001435, M0KFC1Q5JC, 5,7-Dihydroxy-2-methylchromome, CHEBI:67375, UNII-M0KFC1Q5JC, Chromone, 5,7-dihydroxy-2-methyl-, dihydroxymethylchromone, dihydroxy methylchromone, 4H-1-Benzopyran-4-one,5,7-dihydroxy-2-methyl-, SCHEMBL168822, 2-Methyl-5,7-dihydroxychromon, CHEMBL507707, DTXSID80143828, HY-N3029, AKOS006277487, FN42576, 5,7-dihydroxy-2-methyl-chromen-4-one, 5,7-dihydroxy-2-methylbenzopyran-4-one, AS-78622, DA-76259, SY310866, CS-0023039, NS00123695, 5,7-Dihydroxy-2-methyl-4H-chromen-4-one #, C20462, AN-970/40920553, Q27135833 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | OcccO)ccc6)occc6=O)))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzopyrans |
| Description | Noreugenin, also known as 5,7-dihydroxy-2-methyl-4h-1-benzopyran-4-one, is a member of the class of compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Noreugenin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Noreugenin can be found in carrot and wild carrot, which makes noreugenin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-methylchromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O4 |
| Scaffold Graph Node Bond Level | O=c1ccoc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCUJRUDLFCGVOE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -2.676 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.575 |
| Synonyms | 5,7-Dihydroxy-2-methylchromone, Noreugenin, 5,7-dihydroxy-2-methyl-chromone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Noreugenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 192.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.171125428571428 |
| Inchi | InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3 |
| Smiles | CC1=CC(=O)C2=C(C=C(C=C2O1)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Corynandra Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crossosoma Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dryopteris Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pisonia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all