1-(3,4,5-Trimethoxyphenyl)propan-1-ol
PubChem CID: 44575339
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| Compound Synonyms | 1-(3,4,5-trimethoxyphenyl)propan-1-ol, 29652-81-1, MFCD15478766, CHEMBL500053, SCHEMBL2007010, EBA65281, AKOS013209948, AS-63359, -1(3,4,5-Trimethoxyphenyl)Propan-1-Ol, CS-0037653, EN300-261320, W12352 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Minor lignans |
| Deep Smiles | CCCcccOC))ccc6)OC)))OC))))))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4,5-trimethoxyphenyl)propan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | FLYMDKWKEGXJLA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | propan-1-ol,1-(3,4,5-trimethoxy phenyl) |
| Esol Class | Soluble |
| Functional Groups | CO, cOC |
| Compound Name | 1-(3,4,5-Trimethoxyphenyl)propan-1-ol |
| Exact Mass | 226.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 226.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H18O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7,9,13H,5H2,1-4H3 |
| Smiles | CCC(C1=CC(=C(C(=C1)OC)OC)OC)O |
| 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 Myristica Fragrans (Plant) Rel Props:Reference:ISBN:9780896038776