Prenostodione
PubChem CID: 10735662
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Prenostodione, 2-[(E)-1-(4-hydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-1H-indole-3-carboxylic acid, 2-((1E)-1-(4-Hydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl)-1H-indole-3-carboxylate, 2-((E)-1-(4-hydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl)-1H-indole-3-carboxylic acid, 2-[(1E)-1-(4-Hydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-1H-indole-3-carboxylate, SCHEMBL16431223, CHEBI:226599, DTXSID801319432, 343581-72-6 |
|---|---|
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-1-(4-hydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-1H-indole-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H15NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYJQBWBZFOEMII-GXDHUFHOSA-N |
| Fcsp3 | 0.0526315789473684 |
| Logs | -3.478 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.008 |
| Compound Name | Prenostodione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 337.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 337.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0425522 |
| Inchi | InChI=1S/C19H15NO5/c1-25-19(24)14(10-11-6-8-12(21)9-7-11)17-16(18(22)23)13-4-2-3-5-15(13)20-17/h2-10,20-21H,1H3,(H,22,23)/b14-10+ |
| Smiles | COC(=O)/C(=C/C1=CC=C(C=C1)O)/C2=C(C3=CC=CC=C3N2)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients