Combretastatin B-3
PubChem CID: 122775
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| Compound Synonyms | Combretastatin B-3, Combretastatin B3, 116518-76-4, 4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol, DTXSID10151416, 1,2-Benzenediol, 4-(2-(3,4,5-trimethoxyphenyl)ethyl)-, 4-(2-(3,4,5-Trimethoxyphenyl)ethyl)benzene-1,2-diol, CHEMBL485822, DTXCID5073907 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SFWXNQDSPCKFAW-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.318 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.144 |
| Compound Name | Combretastatin B-3 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8387567636363644 |
| Inchi | InChI=1S/C17H20O5/c1-20-15-9-12(10-16(21-2)17(15)22-3)5-4-11-6-7-13(18)14(19)8-11/h6-10,18-19H,4-5H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)CCC2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Caffrum (Plant) Rel Props:Source_db:cmaup_ingredients