2,2-dimethyl-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]chromene
PubChem CID: 10689330
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| Compound Synonyms | CHEMBL463011, BDBM50241698, 3,4,5-trimethoxy-6'''',6''''-dimethylpyran[2'''',3'''':3'',4'']stilbene |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11926, n.a. |
| Iupac Name | 2,2-dimethyl-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]chromene |
| Prediction Hob | 1.0 |
| Target Id | NPT2680 |
| Xlogp | 5.0 |
| Molecular Formula | C22H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPVCFJCNTJKNBK-VOTSOKGWSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -5.555 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.24 |
| Compound Name | 2,2-dimethyl-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]chromene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.205504461538463 |
| Inchi | InChI=1S/C22H24O4/c1-22(2)11-10-17-9-8-15(12-18(17)26-22)6-7-16-13-19(23-3)21(25-5)20(14-16)24-4/h6-14H,1-5H3/b7-6+ |
| Smiles | CC1(C=CC2=C(O1)C=C(C=C2)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all