methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
PubChem CID: 90654762
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| Compound Synonyms | CHEMBL3236513, BDBM50004204 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P34913 |
| Iupac Name | methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C14H10O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNWDNAASYHRXMG-YFKPBYRVSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.992 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.48 |
| Compound Name | methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.038 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 306.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5775648363636368 |
| Inchi | InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3/t5-/m0/s1 |
| Smiles | COC(=O)[C@H]1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)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