Myristicanol A
PubChem CID: 131753104
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Myristicanol A, CHEBI:176118, 2-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol, a-[1-[4-(3-Hydroxy-1-propenyl)-2,6-dimethoxyphenoxy]ethyl]-3,4,5-trimethoxybenzenemethanol, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC/C=CcccOC))ccc6)OC)))OCCcccOC))ccc6)OC)))OC))))))O))C |
| Heavy Atom Count | 31.0 |
| Description | Constituent of the arils of Myristica fragrans (mace). Myristicanol A is found in nutmeg and herbs and spices. |
| Scaffold Graph Node Level | C1CCC(CCOC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.8 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O8 |
| Scaffold Graph Node Bond Level | c1ccc(CCOc2ccccc2)cc1 |
| Inchi Key | QHYPOKHWZKVCEW-FPLPWBNLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | a-[1-[4-(3-Hydroxy-1-propenyl)-2,6-dimethoxyphenoxy]ethyl]-3,4,5-trimethoxybenzenemethanol, 9CI, a-[1-[4-(3-Hydroxy-1-propenyl)-2,6-dimethoxyphenoxy]ethyl]-3,4,5-trimethoxybenzenemethanol, 9ci, myristicanol a |
| Substituent Name | Neolignan skeleton, M-dimethoxybenzene, Dimethoxybenzene, Cinnamyl alcohol, Phenylpropene, Phenylpropane, Methoxybenzene, Styrene, Phenol ether, Benzyl alcohol, Anisole, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Secondary alcohol, Ether, Hydrocarbon derivative, Aromatic alcohol, Primary alcohol, Organooxygen compound, Alcohol, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=CC, cOC |
| Compound Name | Myristicanol A |
| Kingdom | Organic compounds |
| Exact Mass | 434.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 434.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3/b8-7- |
| Smiles | CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)/C=C\CO)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Lignans, neolignans and related compounds |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:fooddb_chem_all