Tumidulin
PubChem CID: 317010
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| Compound Synonyms | Tumidulin, Methyl 3,5-dichlorolecanorate, 4382-39-2, TURNIDULIN, (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate, Benzoic acid, 3,5-dichloro-2,4-dihydroxy-6-methyl-, 3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl ester, 3-Hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate, SCHEMBL7947084, DTXSID80311868, CHEBI:144242, CSRJYVIKHJFLSA-UHFFFAOYSA-N, NSC246123, CCG-231136, NSC-246123, 3-Hydroxy-4-(methoxycarbonyl)-5-methylphenyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate #, .beta.-Resorcylic acid, 3,5-dichloro-6-methyl-, 4-ester with methyl 6-methyl-.beta.-resorcyl alcohol, .beta.-Resorcylic acid,5-dichloro-6-methyl-, 4-ester with methyl 6-methyl-.beta.-resorcylate, Benzoic acid,5-dichloro-2,4-dihydroxy-6-methyl-, 3-hydroxy-4-(methoxycarbonyl)-5-methylphenyl ester, InChI=1/C17H14Cl2O7/c1-6-4-8(5-9(20)10(6)16(23)25-3)26-17(24)11-7(2)12(18)15(22)13(19)14(11)21/h4-5,20-22H,1-3H |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C17H14Cl2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSRJYVIKHJFLSA-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.942 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.166 |
| Compound Name | Tumidulin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.012 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.012 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 401.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.621266061538463 |
| Inchi | InChI=1S/C17H14Cl2O7/c1-6-4-8(5-9(20)10(6)16(23)25-3)26-17(24)11-7(2)12(18)15(22)13(19)14(11)21/h4-5,20-22H,1-3H3 |
| Smiles | CC1=CC(=CC(=C1C(=O)OC)O)OC(=O)C2=C(C(=C(C(=C2O)Cl)O)Cl)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conyza Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients