Machilin A
PubChem CID: 10359012
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| Compound Synonyms | Machilin A, 5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole), 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole, 110269-50-6, CHEMBL261367, HY-N12431, CS-0906592, G89173, 5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-1,3-benzodioxole, 9G9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCC1CCC2CCCC2C1)CC1CCC2CCCC2C1 |
| Np Classifier Class | Dibenzylbutane lignans |
| Deep Smiles | C[C@H][C@@H]Ccccccc6)OCO5)))))))))C))Ccccccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Dibenzylbutane lignans |
| Scaffold Graph Node Level | C(CCC1CCC2OCOC2C1)CC1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O4 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1CCCCc1ccc3c(c1)OCO3)OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEFJURUMSHPMTC-OKILXGFUSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4 |
| Logs | -6.403 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.416 |
| Synonyms | machilin a |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1 |
| Compound Name | Machilin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| 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 | -5.2741304 |
| Inchi | InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14+ |
| Smiles | C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)CC3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| 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 Iryanthera Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Machilus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19096999