Diffractaic acid
PubChem CID: 94870
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| Compound Synonyms | Diffractaic acid, Diffractic acid, 436-32-8, Dirbizomic acid, Dirhizomic acid, DIFFRACTOIC ACID, DIFFRACTANIC ACID, Difractaic acid, NSC 5901, 4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid, NSC 685595, NSC-685595, PD86RC383X, NSC5901, NSC-5901, NSC685595, Benzoic acid, 2,4-dimethoxy-3,6-dimethyl-, 4-carboxy-3-hydroxy-2,5-dimethylphenyl ester, NSC 5901, NSC 685595, beta-Resorcylic acid, 3,6-dimethyl-, 4-(2,4-dimethoxy-3,6-dimethylbenzoate), DiffracticAcid, BRN 2915070, Diffractasaure, DIFFRATIC ACID, Spectrum_000043, SpecPlus_000832, Spectrum2_000730, Spectrum3_001103, Spectrum4_001934, Spectrum5_000723, UNII-PD86RC383X, BSPBio_002806, KBioGR_002309, KBioSS_000423, 3-10-00-01544 (Beilstein Handbook Reference), MLS001049104, DivK1c_006928, SPECTRUM1504118, SPBio_000660, CHEMBL367741, SCHEMBL3459615, KBio1_001872, KBio2_000423, KBio2_002991, KBio2_005559, KBio3_002026, DTXSID40195883, CHEBI:107634, HY-N2399, CCG-39676, STL564827, AKOS015969704, NCGC00095683-01, NCGC00095683-02, NCGC00095683-03, AC-34168, DA-72757, MS-26050, SMR000386936, XD165792, CS-0022601, SR-01000758212, SR-01000758212-2, BRD-K51370144-001-02-3, BRD-K51370144-001-06-4, Q27185958, 4-(2,4-dimethoxy-3,6-dimethyl-benzoyl)oxy-2-hydroxy-3,6-dimethyl-benzoic acid, 4-(2,4-DIMETHOXY-3,6-DIMETHYLBENZOYLOXY)-2-HYDROXY-3,6-DIMETHYLBENZOIC ACID, 4-(2,4-Dimethoxy-3,6-dimethylphenylcarbonyloxy)-2-hydroxy-3,6-dimethylbenzoic acid, 4-[(2,4-dimethoxy-3,6-dimethylphenyl)-oxomethoxy]-2-hydroxy-3,6-dimethylbenzoic acid, 4-{[(2,4-dimethoxy-3,6-dimethylphenyl)carbonyl]oxy}-2-hydroxy-3,6-dimethylbenzoic acid |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7ZJM1, Q9NUW8, P10636, P25779, P02791, Q03164, P51450, P15428, Q6W5P4, P08684, P06746, n.a., Q16236, P55789, Q92830, Q96QE3, P11473, P84022, P08659, O94782, P11021, O94925, Q13526, P37840, Q8WZA2, Q03431, P53350, P0DTD1 |
| Iupac Name | 4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT50, NPT51, NPT151, NPT1416, NPT109, NPT59, NPT2629 |
| Xlogp | 4.5 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MIJKZXWOOXIEEU-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.129 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.396 |
| Compound Name | Diffractaic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.90390068888889 |
| Inchi | InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23) |
| Smiles | CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Entada Pursaetha (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lycopodium Clavatum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Usnea Longissima (Plant) Rel Props:Source_db:npass_chem_all