Vitexdoin D
PubChem CID: 44479220
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| Compound Synonyms | VITEXDOIN D, CHEMBL1078523, 3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxynaphthalene-2-carbaldehyde, 1186021-81-7 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxynaphthalene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEMAKQNXRTXQPD-UHFFFAOYSA-N |
| Fcsp3 | 0.1052631578947368 |
| Logs | -2.861 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.842 |
| Compound Name | Vitexdoin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 340.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4843522 |
| Inchi | InChI=1S/C19H16O6/c1-24-17-6-10(3-4-14(17)21)19-12-8-16(23)18(25-2)7-11(12)5-15(22)13(19)9-20/h3-9,21-23H,1-2H3 |
| Smiles | COC1=CC2=CC(=C(C(=C2C=C1O)C3=CC(=C(C=C3)O)OC)C=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all