Benzocamphorin E
PubChem CID: 89989916
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| Compound Synonyms | Benzocamphorin E, 5-(4-hydroxy-7-methoxy-6-methyl-1,3-benzodioxol-5-yl)-7-methoxy-6-methyl-1,3-benzodioxol-4-ol, SCHEMBL15499652, CHEBI:227807 |
|---|---|
| Topological Polar Surface Area | 95.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(4-hydroxy-7-methoxy-6-methyl-1,3-benzodioxol-5-yl)-7-methoxy-6-methyl-1,3-benzodioxol-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GCHMSLBRCLIDEX-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.957 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.905 |
| Compound Name | Benzocamphorin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 362.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.208209261538462 |
| Inchi | InChI=1S/C18H18O8/c1-7-9(11(19)15-17(13(7)21-3)25-5-23-15)10-8(2)14(22-4)18-16(12(10)20)24-6-26-18/h19-20H,5-6H2,1-4H3 |
| Smiles | CC1=C(C(=C2C(=C1OC)OCO2)O)C3=C(C(=C4C(=C3O)OCO4)OC)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