(Z)-3-Ethylidene-6,7-dimethoxyphthalide
PubChem CID: 25135577
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| Compound Synonyms | CHEMBL508455, (Z)-3-Ethylidene-6,7-dimethoxyphthalide |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3Z)-3-ethylidene-6,7-dimethoxy-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C12H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWRVIBBQOKJIPK-YWEYNIOJSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.712 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.893 |
| Compound Name | (Z)-3-Ethylidene-6,7-dimethoxyphthalide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7053887999999993 |
| Inchi | InChI=1S/C12H12O4/c1-4-8-7-5-6-9(14-2)11(15-3)10(7)12(13)16-8/h4-6H,1-3H3/b8-4- |
| Smiles | C/C=C\1/C2=C(C(=C(C=C2)OC)OC)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthemis Fuscata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pittosporum Illicioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pteris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all