Chinensinaphthol Methyl Ether
PubChem CID: 5315828
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| Compound Synonyms | Chinensinaphthol methyl ether, 9-(3,4-dimethoxyphenyl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, 5-(3,4-Dimethoxyphenyl)-9-methoxyfuro(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6(8H)-one, 53965-11-0, 9-(3,4-dimethoxyphenyl)-5-methoxy-6H-(2)benzofuro(5,6-f)(1,3)benzodioxol-8-one, CHEMBL510411, furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5-(3,4-dimethoxyphenyl)-9-methoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccccc6OC)))))ccC=O)OCc5ccc9ccOCOc5c9)))))))))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 9-(3,4-dimethoxyphenyl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H18O7 |
| Scaffold Graph Node Bond Level | O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFPLCCUNXOBTQY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2272727272727272 |
| Logs | -5.879 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.18 |
| Synonyms | chinensinaphthol methyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cOC |
| Compound Name | Chinensinaphthol Methyl Ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.917925662068966 |
| Inchi | InChI=1S/C22H18O7/c1-24-15-5-4-11(6-16(15)25-2)19-12-7-17-18(29-10-28-17)8-13(12)21(26-3)14-9-27-22(23)20(14)19/h4-8H,9-10H2,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)OC)COC3=O)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polygala Arvensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all