3,4,5-Trimethoxyphenol
PubChem CID: 69505
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| Compound Synonyms | 3,4,5-Trimethoxyphenol, Antiarol, 642-71-7, Phenol, 3,4,5-trimethoxy-, MFCD00008389, CHEBI:2760, WXG8D4R582, EINECS 211-387-2, AI3-38432, DTXSID20214405, TRIMETHOXYPHENOL, 3,4,5-, 3',4',5'-TRIMETHOXYPHENOL, 3,4,5-TRIMETHOXY PHENOL, Spectrum_000525, SpecPlus_000623, Spectrum3_001208, Spectrum4_001487, Spectrum5_000193, 3,4,5-trirnethoxyphenol, 3,4,5-trimethoxy-phenol, UNII-WXG8D4R582, BSPBio_002596, KBioGR_002093, KBioSS_001005, SPECTRUM200110, DivK1c_006719, SCHEMBL210578, CHEMBL1319047, KBio1_001663, KBio2_001005, KBio2_003573, KBio2_006141, KBio3_002096, 3,4,5-Trimethoxyphenol, 97%, DTXCID80136896, s4936, AKOS005258271, AC-5984, CCG-214337, CS-W017005, FT00134, GF-0143, HY-W016289, NCGC00095916-01, NCGC00095916-02, SY061990, DB-054637, NS00021306, EN300-80256, A10928, AE-641/00664035, SR-05000002420, SR-05000002420-1, BRD-K28698314-001-01-3, BRD-K28698314-001-02-1, Q27105809, Z1219738605, InChI=1/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H, 211-387-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COccOC))cccc6OC))))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10636, P97697, O97447, P08684, P11473, P11021, Q9NUW8, Q9NPD5, Q9Y6L6 |
| Iupac Name | 3,4,5-trimethoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT51, NPT109 |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTCDZPUMZAZMSB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.0 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.231 |
| Synonyms | 3,4,5-trimethoxyphenol, phenol, 3,4,5-trimethoxy |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | 3,4,5-Trimethoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 184.19 |
| 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 | -2.1146226615384616 |
| Inchi | InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all