Combretastatin
PubChem CID: 9895264
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| Compound Synonyms | Combretastatin, (-)-Combretastatin, (R)-(-)-Combretastatin, 82855-09-2, Combretastatin, (-)-, UNII-7O62J06F18, 7O62J06F18, COMBRETASTATIN [MI], NSC 348103, NSC-348103, 3-Hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)benzeneethanol, DTXSID80897571, 5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol, Benzeneethanol, 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)-, (R)-, BENZENEETHANOL, 3-HYDROXY-4-METHOXY-.ALPHA.-(3,4,5-TRIMETHOXYPHENYL)-, (R)-, Benzeneethanol, 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)-, (alphaR)-, NSC348103, 5-((2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl)-2-methoxyphenol, CA 4DP, CA 4P, Combretastatin A4 disodium phosphate, SCHEMBL19955, CHEMBL246600, LGZKGOGODCLQHG-CYBMUJFWSA-N, DTXCID401326918, DB12596, NS00068689, Q5150954 |
|---|---|
| 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 | 1.0 |
| Uniprot Id | Q9BUF5, n.a. |
| Iupac Name | 5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGZKGOGODCLQHG-CYBMUJFWSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.792 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.134 |
| Compound Name | Combretastatin |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4338816 |
| Inchi | InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H](C2=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