Detetrahydroconidendrin
PubChem CID: 10617963
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| Compound Synonyms | DETETRAHYDROCONIDENDRIN, 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1H-benzo(f)(2)benzofuran-3-one, 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1H-benzo[f][2]benzofuran-3-one, CHEMBL486411, 19463-47-9 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1H-benzo[f][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJVJBPKUTANWEW-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Logs | -4.43 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.173 |
| Compound Name | Detetrahydroconidendrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.461705015384616 |
| Inchi | InChI=1S/C20H16O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-8,21-22H,9H2,1-2H3 |
| Smiles | COC1=CC2=CC3=C(COC3=O)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all