Cimiracemate A
PubChem CID: 5315874
Connections displayed (default: 10).
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| Compound Synonyms | Cimiracemate A, Cimiciphenol, 478294-16-5, UNII-P7969HTB05, P7969HTB05, 3,4-Dihydroxyphenyl-2-oxopropyl isoferulate, 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, 3-(3,4-dihydroxyphenyl)-2-oxopropyl ester, (2E)-, [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate, (E)-3-(3,4-DIHYDROXYPHENYL)-2-OXOPROPYL 3-(3-HYDROXY-4-METHOXYPHENYL)ACRYLATE, Compound NP-014313, CHEMBL1076184, SCHEMBL15251134, DTXSID301349292, BDBM50236703, AKOS040738882, FS-10581, E87624, Q27286319, 3-(3,4-Dihydroxyphenyl)-2-oxopropyl (E)-3-(3-hydroxy-4-methoxyphenyl)acrylate |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P34913 |
| Iupac Name | [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT862 |
| Xlogp | 2.5 |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZBZUGSXRITWQR-QPJJXVBHSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.307 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.124 |
| Compound Name | Cimiracemate A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4187836615384617 |
| Inchi | InChI=1S/C19H18O7/c1-25-18-6-3-12(9-17(18)23)4-7-19(24)26-11-14(20)8-13-2-5-15(21)16(22)10-13/h2-7,9-10,21-23H,8,11H2,1H3/b7-4+ |
| Smiles | COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Actaea Spicata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cimicifuga Foetida (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cimicifuga Heracleifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Cimicifuga Japonica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Cimicifuga Racemosa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Euphrasia Simplex (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Meniscium Simplex (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Phyllanthus Simplex (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Pulsatilla Dahurica (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Tetraena Simplex (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Thalictrum Simplex (Plant) Rel Props:Reference: