6,7-Dihydroxy-4-methylcoumarin
PubChem CID: 5319502
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| Compound Synonyms | 4-Methylesculetin, 529-84-0, 6,7-DIHYDROXY-4-METHYLCOUMARIN, 6,7-Dihydroxy-4-methyl-2H-chromen-2-one, Methylesculetin, 4-Methylaesculetin, 4-Methylesculetol, 4-Methyl-6,7-dihydroxycoumarin, 6,7-dihydroxy-4-methylchromen-2-one, 6,7-Dihydroxy-4-methyl-2H-benzopyran-2-one, Coumarin, 6,7-dihydroxy-4-methyl-, NSC 11828, NSC 688807, 2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-methyl-, EINECS 208-470-0, METHYLESCULETIN, 4-, NSC-688807, 6,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one, BRN 0162550, AI3-18220, MFCD00006859, NSC-11828, 132H8N0A91, 6,7-Dihydroxy-4-methyl-chromen-2-one, CHEMBL313244, DTXSID6060187, CHEBI:145256, 5-18-03-00231 (Beilstein Handbook Reference), NSC11828, NSC688807, SR-01000389898, UNII-132H8N0A91, 6,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one, 6,7-Dihydroxy-4-methylcoumarin, 4-Methylaesculetin, Methylesculetin, Spectrum_001029, SpecPlus_000495, Spectrum2_000617, Spectrum3_000592, Spectrum4_001864, Spectrum5_000428, Oprea1_739367, BSPBio_002064, KBioGR_002330, KBioSS_001509, DivK1c_006591, SCHEMBL409482, SPECTRUM1500729, SPBio_000554, DHMC-6,7, DTXCID3041322, 4-methy1-6,7-dihydroxycoumarin, KBio1_001535, KBio2_001509, KBio2_004077, KBio2_006645, KBio3_001564, ALBB-015650, HY-N4288, BBL027618, BDBM50078820, CCG-38534, s4966, STL372185, AKOS003241110, FM44824, GS-5460, SDCCGMLS-0066617.P001, NCGC00095628-01, NCGC00095628-02, NCGC00178836-01, DB-052228, CS-0032643, EU-0066858, M0766, NS00014763, EN300-302703, H10564, SR-01000389898-1, SR-01000389898-2, Q27251461, Z57109126, F1011-0383, 208-470-0 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Description | 4-methylaesculetin, also known as 6,7-dihydroxy-4-methylcoumarin or dhmc-6,7, is a member of the class of compounds known as 6,7-dihydroxycoumarins. 6,7-dihydroxycoumarins are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively. 4-methylaesculetin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4-methylaesculetin can be found in dill, which makes 4-methylaesculetin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P42345, P47989, P15121, Q00796, Q99714, B2RXH2, P25779, P10828, P00352, P15428, P08684, Q9Y6L6, Q9NPD5, n.a., Q07820 |
| Iupac Name | 6,7-dihydroxy-4-methylchromen-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT967, NPT41, NPT1551, NPT149, NPT48, NPT46, NPT94, NPT151, NPT109, NPT57 |
| Xlogp | 1.5 |
| Molecular Formula | C10H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVOJTUXGYQVLAJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -2.54 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.396 |
| Compound Name | 6,7-Dihydroxy-4-methylcoumarin |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8246254285714283 |
| Inchi | InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 |
| Smiles | CC1=CC(=O)OC2=CC(=C(C=C12)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Convolvulus Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all