Methyl Orsellinate
PubChem CID: 76658
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| Compound Synonyms | Methyl orsellinate, Methyl 2,4-dihydroxy-6-methylbenzoate, 3187-58-4, Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl ester, orsellinic acid methyl ester, Methyl o-orsellinate, Orsellinic acid monomethyl ester, CHEMBL454431, DTXSID2062901, CHEBI:67898, .beta.-Resorcylic acid, 6-methyl-, methyl ester, methylorsellinate, Methyl 4,6-dihydroxy-2-methylbenzoate, Methyl 2,4-dihydroxy-6-methyl benzoate, MFCD00184668, Methyl orsellinic acid, Spectrum2_001751, 2,4-Dihydroxy-6-methylbenzoic acid methyl ester, B2WMD7B62Y, SPECTRUM210925, MLS000728678, SCHEMBL370816, Benzoic acid,2,4-dihydroxy-6-methyl-, methyl ester, SPBio_001882, Methyl 6-methyl-ss-resorcylate, DTXCID8038435, HMS2267N11, HY-N3270, BDBM50294528, CCG-39451, AKOS000349113, methyl 2,4-dihydroxy-6-methyl-benzoate, NCGC00095797-01, BS-25248, DA-55383, SMR000470886, Methyl 2,4-dihydroxy-6-methylbenzoic acid, CS-0023752, beta-Resorcylic acid, 6-methyl-, methyl ester, G78040, SR-01000761473, SR-01000761473-2, BRD-K12202814-001-05-8, Q27136372, Orsellinic acid methyl ester, Orsellinic acid monomethyl ester |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | COC=O)ccC)cccc6O)))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 192.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, P08684, P83916, Q9Y6L6, Q9NPD5 |
| Iupac Name | methyl 2,4-dihydroxy-6-methylbenzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT109 |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCCWCZLEACWJIN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.802 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.045 |
| Synonyms | methyl 2,4-dihydroxy-6-methylbenzoate, methyl orsellinate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Methyl Orsellinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 182.17 |
| 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 | -2.426423461538462 |
| Inchi | InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3 |
| Smiles | CC1=CC(=CC(=C1C(=O)OC)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Adenanthera Pavonina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anemone Begoniifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Pectinatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coffea Pseudozanguebariae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dianella Ensifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Fleischmannia Hymenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Flourensia Cernua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pilosella Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rhododendron Ferrugineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Roystonea Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Solanum Coccineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Thalictrum Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Usnea Longissima (Plant) Rel Props:Source_db:npass_chem_all