[2-Methoxy-5-(3,6,7-trimethoxy-4-oxo-5-pent-4-enoyloxychromen-2-yl)phenyl] pent-4-enoate
PubChem CID: 10886025
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| Compound Synonyms | CHEMBL459196 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-methoxy-5-(3,6,7-trimethoxy-4-oxo-5-pent-4-enoyloxychromen-2-yl)phenyl] pent-4-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C29H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMBWQAQAEQCVGV-UHFFFAOYSA-N |
| Fcsp3 | 0.2758620689655172 |
| Logs | -5.594 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.194 |
| Compound Name | [2-Methoxy-5-(3,6,7-trimethoxy-4-oxo-5-pent-4-enoyloxychromen-2-yl)phenyl] pent-4-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.188993543589746 |
| Inchi | InChI=1S/C29H30O10/c1-7-9-11-22(30)37-19-15-17(13-14-18(19)33-3)26-29(36-6)25(32)24-20(38-26)16-21(34-4)27(35-5)28(24)39-23(31)12-10-8-2/h7-8,13-16H,1-2,9-12H2,3-6H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)CCC=C)OC)OC(=O)CCC=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all