Turgorin
PubChem CID: 442990
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| Compound Synonyms | Turgorin, 80220-30-0, DTXSID80332033, C10837, [(2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl sulfate, [(2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate, AC1L9DT8, ((2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl)methyl sulfate, CHEBI:9780, DTXCID30283127, Q27108495 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 232.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))COS=O)=O)[O-]))))))OccO)cccc6O)))C=O)O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl sulfate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H15O13S- |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCNPDUJUHNLVNS-YANYRWCTSA-M |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -0.227 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.547 |
| Synonyms | turgorin |
| Esol Class | Very soluble |
| Functional Groups | CO, COS(=O)(=O)[O-], cC(=O)O, cO, cO[C@@H](C)OC |
| Compound Name | Turgorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 411.023 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 411.023 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 411.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.671809844444445 |
| Inchi | InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-1/t7-,8-,9+,10-,13+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Gleditsia Triacanthos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mimosa Pudica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Oxalis Acetosella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all