(1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid
PubChem CID: 90654761
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| Compound Synonyms | CHEMBL3236512, BDBM50004203 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P34913 |
| Iupac Name | (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | -0.4 |
| Molecular Formula | C13H8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFJWMFPFMLRLMI-VKHMYHEASA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.283 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.331 |
| Compound Name | (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.022 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 292.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3710147523809524 |
| Inchi | InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)/t3-/m0/s1 |
| Smiles | C1[C@@H](C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all