3-[2-(dimethylamino)ethyl]-6-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
PubChem CID: 12314123
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COcccccc6))/C=C/ccCCNC)C))))cccc6O))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-(dimethylamino)ethyl]-6-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]phenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H25NO3 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GVZVHYFESLXAML-YRNVUSSQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -4.154 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.445 |
| Synonyms | leonticine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c/C=C/c, cO, cOC |
| Compound Name | 3-[2-(dimethylamino)ethyl]-6-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 327.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.348428800000001 |
| Inchi | InChI=1S/C20H25NO3/c1-21(2)14-13-16-8-12-19(24-4)20(22)18(16)11-7-15-5-9-17(23-3)10-6-15/h5-12,22H,13-14H2,1-4H3/b11-7+ |
| Smiles | CN(C)CCC1=C(C(=C(C=C1)OC)O)/C=C/C2=CC=C(C=C2)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bongardia Chrysogonum (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Corydalis Claviculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Leontice Leontopetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all