Ethyl orsellinate
PubChem CID: 75653
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| Compound Synonyms | Ethyl 2,4-dihydroxy-6-methylbenzoate, 2524-37-0, Ethyl orsellinate, Orsellinic acid, ethyl ester, Benzoic acid, 2,4-dihydroxy-6-methyl-, ethyl ester, o-Orsellinic acid, ethyl ester, 2,4-Dihydroxy-6-methylbenzoic Acid Ethyl Ester, UNII-3035H4GP23, .beta.-Resorcylic acid, 6-methyl-, ethyl ester, 3035H4GP23, NSC 149781, NSC-149781, DTXSID4062488, beta-Resorcylic acid, 6-methyl-, ethyl ester, MFCD00010821, Spectrum_000785, SpecPlus_000248, Spectrum2_000390, Spectrum3_000694, Spectrum4_001427, Spectrum5_000254, orsellinic acid ethyl ester, BSPBio_002447, KBioGR_001874, KBioSS_001265, SPECTRUM200002, MLS002695995, DivK1c_006344, SPBio_000579, SCHEMBL1648471, 4-Carbethoxy-5-methylresorcinol, CHEMBL1601166, DTXCID4037245, KBio1_001288, KBio2_001265, KBio2_003833, KBio2_006401, KBio3_001667, CHEBI:113535, 2-Carbethoxy-3,5-dihydroxytoluene, 4-Ethoxycarbonyl-5-methylresorcinol, .beta.-Resorcylic acid, ethyl ester, CCG-38661, NSC149781, s5128, 2-Ethoxycarbonyl-3,5-dihydroxytoluene, AKOS015889573, CS-W000427, HY-W000427, SDCCGMLS-0066439.P001, NCGC00095458-01, NCGC00095458-02, Ethyl 2,4-dihydroxy-6-methylbenzoic acid, FE155424, SMR001562139, TS-02774, Ethyl 2,4-dihydroxy-6-methylbenzoate, 98%, 2,4-Dihydroxy-6-methyl-benzoic acid ethyl ester, Benzoic acid,4-dihydroxy-6-methyl-, ethyl ester, SR-05000002432, SR-05000002432-1, beta-Resorcylic acid, 6-methyl-, ethyl ester (8CI), BRD-K97487499-001-02-2, Q27194425, 623-214-1 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16637, Q9NUW8, P08684, Q9UNA4, O75496, Q9Y6L6, Q9NPD5, n.a. |
| Iupac Name | ethyl 2,4-dihydroxy-6-methylbenzoate |
| Prediction Hob | 1.0 |
| Target Id | NPT93, NPT50, NPT109 |
| Xlogp | 2.3 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UQSRXQMIXSZGLA-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.083 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.403 |
| Compound Name | Ethyl orsellinate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6560952571428573 |
| Inchi | InChI=1S/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3 |
| Smiles | CCOC(=O)C1=C(C=C(C=C1C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bulbophyllum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calypogeia Integristipula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cirsium Brevistylum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Desmodium Oxyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Pulcherrima (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Putterlickia Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Vernonia Condensata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all