Combretastatin A-1
PubChem CID: 5458993
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| Compound Synonyms | Combretastatin A-1, Combretastatin A1, 109971-63-3, (Z)-3-METHOXY-6-(3,4,5-TRIMETHOXYSTYRYL)BENZENE-1,2-DIOL, NSC-600032, OXi4500, UNII-2222ATS339, 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol, NSC600032, 2222ATS339, NSC 600032, CHEMBL36255, COMBRETASTATIN A-1 [MI], COMBRETASTATIN A1 [WHO-DD], 1,2-Benzenediol, 3-methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (Z)-, 3-methoxy-6-((Z)-2-(3,4,5-trimethoxyphenyl)ethenyl)benzene-1,2-diol, combretastatins A-1, SCHEMBL8736882, DTXSID701028842, BDBM50090044, AKOS022180052, DA-72317, MS-24999, HY-121993, CS-0083815, B8173373K297, G12824, (Z)-2'',3''-dihydroxy-3,4,4'',5-tetramethoxystilbene, (Z)-3-(3,4,5-trimethoxystyryl)-6-methoxybenzene-1,2-diol, 1,2-Benzenediol, 3-methoxy-6-((Z)-2-(3,4,5-trimethoxyphenyl)ethenyl)-, 1,2-Benzenediol,3-methoxy-6-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-, 3-Methoxy-6-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-benzene-1,2-diol, 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]benzene-1,2-diol, 3-Methoxy-6-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-benzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02550, P04786, n.a., Q9BUF5 |
| Iupac Name | 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUSYSJSHVJULID-WAYWQWQTSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.092 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.701 |
| Compound Name | Combretastatin A-1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9976824000000004 |
| Inchi | InChI=1S/C18H20O6/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/h5-10,19-20H,1-4H3/b6-5- |
| Smiles | COC1=C(C(=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Acuminatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Combretum Albidum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Combretum Caffrum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Combretum Indicum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Combretum Latifolium (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Combretum Nanum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Combretum Quadrangulare (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Combretum Roxburghii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Combretum Yunnanensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Erythrophleum Africanum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Erythrophleum Couminga (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Erythrophleum Guineense (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Erythrophleum Ivorense (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Erythrophleum Suaveolens (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Harpephyllum Caffrum (Plant) Rel Props:Reference: