2-methoxy-4-[(E)-2-(5-methoxy-2,2-dimethylchromen-7-yl)ethenyl]phenol
PubChem CID: 10520980
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| Compound Synonyms | CHEMBL463598, BDBM50241697, 3,5''-dimethoxy-4-hydroxy-6'''',6''''-dimethylpyran[2'''',3'''':3'',4'']stilbene |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| 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-methoxy-4-[(E)-2-(5-methoxy-2,2-dimethylchromen-7-yl)ethenyl]phenol |
| Prediction Hob | 1.0 |
| Target Id | NPT2680 |
| Xlogp | 4.7 |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVURBDQHFAMVEO-AATRIKPKSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -5.12 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.644 |
| Compound Name | 2-methoxy-4-[(E)-2-(5-methoxy-2,2-dimethylchromen-7-yl)ethenyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9902986 |
| Inchi | InChI=1S/C21H22O4/c1-21(2)10-9-16-18(23-3)12-15(13-19(16)25-21)6-5-14-7-8-17(22)20(11-14)24-4/h5-13,22H,1-4H3/b6-5+ |
| Smiles | CC1(C=CC2=C(O1)C=C(C=C2OC)/C=C/C3=CC(=C(C=C3)O)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