Phyllnirurin
PubChem CID: 179963
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| Compound Synonyms | Phyllnirurin, 120396-53-4, DTXSID60152837, 3-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol, 5-Benzofuranpropanol, 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-7-methoxy-3-methyl-, (2S-trans)-, 3-((2S,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-ol, DTXCID4075328 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C3CC4CCCCC4C3)CC2C1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OCCCcccccc6)OC)))O[C@@H][C@H]5C))cccccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC2OC(C3CCC4OCOC4C3)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(2S,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC(c1ccc3c(c1)OCO3)O2 |
| Inchi Key | JJPULWMQUWTWAT-BUXKBTBVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | phyllnirurin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c1cOCO1, cOC |
| Compound Name | Phyllnirurin |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| 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 |
| Inchi | InChI=1S/C20H22O5/c1-12-15-8-13(4-3-7-21)9-18(22-2)20(15)25-19(12)14-5-6-16-17(10-14)24-11-23-16/h5-6,8-10,12,19,21H,3-4,7,11H2,1-2H3/t12-,19-/m0/s1 |
| Smiles | C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)CCCO)C3=CC4=C(C=C3)OCO4 |
| 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:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Fraternus (Plant) Rel Props:Reference:ISBN:9788172360818