Methyl 2-ethyl-4,5,7-trihydroxy-6,11-dioxotetracene-1-carboxylate
PubChem CID: 16657205
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL225917, SCHEMBL4389004, BDBM50370964 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P17301 |
| Iupac Name | methyl 2-ethyl-4,5,7-trihydroxy-6,11-dioxotetracene-1-carboxylate |
| Prediction Hob | 1.0 |
| Target Id | NPT3585 |
| Xlogp | 4.8 |
| Molecular Formula | C22H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNPUAXHAZYUTDJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -6.343 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.714 |
| Compound Name | Methyl 2-ethyl-4,5,7-trihydroxy-6,11-dioxotetracene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.506926462068966 |
| Inchi | InChI=1S/C22H16O7/c1-3-9-7-14(24)17-11(15(9)22(28)29-2)8-12-18(21(17)27)20(26)16-10(19(12)25)5-4-6-13(16)23/h4-8,23-24,27H,3H2,1-2H3 |
| Smiles | CCC1=CC(=C2C(=C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all