Melianoninol
PubChem CID: 6438693
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| Compound Synonyms | Melianoninol, 136880-81-4, (E)-3-[2-hydroxy-4-[(2R,3R)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-5-methoxyphenyl]prop-2-enal, (2R-(2alpha(E),3alpha))-3-(4-(2,3-Dihydro-3-(hydroxymethyl)-5-methoxy-2-benzofuranyl)-2-hydroxy-5-methoxyphenyl)-2-propenal, 2-Propenal, 3-(4-(2,3-dihydro-3-(hydroxymethyl)-5-methoxy-2-benzofuranyl)-2-hydroxy-5-methoxyphenyl)-, (2R-(2alpha(E),3alpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | O=C/C=C/cccOC))ccc6O)))[C@@H]Occ[C@@H]5CO)))cccc6))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3-[2-hydroxy-4-[(2R,3R)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-5-methoxyphenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYQOLTUJESFUSW-ZLSGJYCMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.624 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.302 |
| Synonyms | melianoninol |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C=O, cO, cOC |
| Compound Name | Melianoninol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2802572615384626 |
| Inchi | InChI=1S/C20H20O6/c1-24-13-5-6-18-14(9-13)16(11-22)20(26-18)15-10-17(23)12(4-3-7-21)8-19(15)25-2/h3-10,16,20,22-23H,11H2,1-2H3/b4-3+/t16-,20-/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)O[C@H]([C@H]2CO)C3=C(C=C(C(=C3)O)/C=C/C=O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all