Lignan
PubChem CID: 261166
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| Compound Synonyms | Lignan, 6549-68-4, ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate, NSC93090, DTXSID90293944, ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate, SCHEMBL30935, CHEBI:25036, DTXCID90245084, NSC-93090, DB-230442, Ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-2-naphthalenecarboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCCCC2)C2CCCCC12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | CCOC=O)CCC)C=O)ccC6cccOC))ccc6)OC)))OC)))))))cccc6)OC)))OC |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | OC1CCC(C2CCCCC2)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O81355, Q94KL7, Q94KL8, Q9FUW6 |
| Iupac Name | ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate |
| Prediction Hob | 0.0 |
| Class | Aryltetralin lignans |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.8 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O8 |
| Scaffold Graph Node Bond Level | O=C1CCC(c2ccccc2)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEIBIXYUYBVLDS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.44 |
| Logs | -4.601 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.002 |
| Synonyms | Lignans, Neolignan, Neolignans, lignan |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, cC(C)=O, cOC |
| Compound Name | Lignan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.73293430909091 |
| Inchi | InChI=1S/C25H30O8/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6/h9-13,21-22H,8H2,1-7H3 |
| Smiles | CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryltetralin lignans |
| Np Classifier Superclass | Lignans |
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