Vitexdoin C
PubChem CID: 44478949
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| Compound Synonyms | VITEXDOIN C, CHEMBL1079038, 7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxynaphthalene-2-carbaldehyde, 1186021-80-6 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxynaphthalene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWPBLWBNALQAFO-UHFFFAOYSA-N |
| Fcsp3 | 0.1052631578947368 |
| Logs | -4.49 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.15 |
| Compound Name | Vitexdoin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 324.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.278891733333333 |
| Inchi | InChI=1S/C19H16O5/c1-23-17-8-12(5-6-15(17)21)19-13(10-20)4-3-11-7-18(24-2)16(22)9-14(11)19/h3-10,21-22H,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C=CC3=CC(=C(C=C32)O)OC)C=O)O |
| Nring | 3.0 |
| 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