Benzocamphorin A
PubChem CID: 54670088
Connections displayed (default: 10).
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| Compound Synonyms | Benzocamphorin A, 4-(6,7-dimethoxy-5-methyl-1,3-benzodioxol-4-yl)but-3-yn-2-one, SCHEMBL15499634, CHEBI:210183 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(6,7-dimethoxy-5-methyl-1,3-benzodioxol-4-yl)but-3-yn-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C14H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RZGRLJDEIJYNEU-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -5.827 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.408 |
| Compound Name | Benzocamphorin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 262.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.029302410526315 |
| Inchi | InChI=1S/C14H14O5/c1-8(15)5-6-10-9(2)11(16-3)13(17-4)14-12(10)18-7-19-14/h7H2,1-4H3 |
| Smiles | CC1=C(C2=C(C(=C1OC)OC)OCO2)C#CC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients