1,2-Benzenediol, 3-methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethyl)-
PubChem CID: 135716
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| Compound Synonyms | Combretastatin B-1, 109971-64-4, NK47TS5H6V, 1,2-Benzenediol, 3-methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethyl)-, 3-Methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethyl)-1,2-benzenediol, Combretastatin B1, 1,2-Benzenediol, 3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]-, 3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol, UNII-NK47TS5H6V, CHEMBL285152, SCHEMBL16915262, DTXSID40149083, NSC-601291, 2',3'-dihydroxy-3,4,4',5-tetramethoxybibenzyl, Q5150957 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C18H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZSNYQENLWQYSRK-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.688 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.719 |
| Compound Name | 1,2-Benzenediol, 3-methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethyl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.906381600000001 |
| Inchi | InChI=1S/C18H22O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h7-10,19-20H,5-6H2,1-4H3 |
| Smiles | COC1=C(C(=C(C=C1)CCC2=CC(=C(C(=C2)OC)OC)OC)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