6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole
PubChem CID: 13989915
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| Compound Synonyms | Niranthin, 50656-77-4, rac-Niranthin, 6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole, CID 13989915, 6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-2H-1,3-benzodioxole, AKOS032948630, DA-56189, PD018093, XN164986, A1-06839 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCC2CCC3CCCC3C2)CC1 |
| Np Classifier Class | Dibenzylbutane lignans |
| Deep Smiles | COC[C@@H][C@H]Ccccccc6)OC)))OC)))))))COC))))CcccOC))ccc6)OCO5 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Dibenzylbutane lignans |
| Scaffold Graph Node Level | C1CCC(CCCCC2CCC3OCOC3C2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O7 |
| Scaffold Graph Node Bond Level | c1ccc(CCCCc2ccc3c(c2)OCO3)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCFGIEPQSDGMJJ-OALUTQOASA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Logs | -4.044 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.272 |
| Synonyms | niranthin |
| Esol Class | Moderately soluble |
| Functional Groups | COC, c1cOCO1, cOC |
| Compound Name | 6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.586432212903227 |
| Inchi | InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3/t18-,19-/m0/s1 |
| Smiles | COC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC3=C(C(=C2)OC)OCO3)COC |
| Nring | 3.0 |
| 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 Phyllanthus Amarus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Fraternus (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788172362461; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:npass_chem_all