2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol
PubChem CID: 10477119
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| Compound Synonyms | 41551-58-0, 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol, RHAPHIDECURSINOL B, Compound NP-000974, MEGxp0_000378, ACon0_001006, CHEBI:175340, KKEKLEUWEJUCRA-UHFFFAOYSA-N, DTXSID701129656, AKOS040734930, 2-(4-allyl-2,6-dimethoxyphenoxy)-1(3,4,5-trimethoxyphenyl)-1-propanol, (1S,2R)-2-(4-allyl-2,6-Dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol-rel-, 2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol, I+/--[1-[2,6-Dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-3,4,5-trimethoxybenzenemethanol, Benzenemethanol, .alpha.-[(1R)-1-[2,6-dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-3,4,5-trimethoxy-, (.alpha.S)-rel-, Benzenemethanol, .alpha.-[(1R)-1-[2,6-dimethoxy-4-(2-propenyl)phenoxy]ethyl]-3,4,5-trimethoxy-, (.alpha.S)-rel, Benzenemethanol, .alpha.-[1-[2,6-dimethoxy-4-(2-propenyl)phenoxy]ethyl]-3,4,5-trimethoxy-, (R*,S*)-, NCGC00380669-01!2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C=CCcccOC))ccc6)OC)))OCCcccOC))ccc6)OC)))OC))))))O))C |
| Heavy Atom Count | 30.0 |
| Scaffold Graph Node Level | C1CCC(CCOC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.1 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O7 |
| Scaffold Graph Node Bond Level | c1ccc(CCOc2ccccc2)cc1 |
| Inchi Key | KKEKLEUWEJUCRA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Synonyms | 2-(4-allyl-2,6-dimethoxyphenoxy)-1-(3,4,5 -trimethoxyphenyl)-1-propanol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, cOC |
| Compound Name | 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol |
| Kingdom | Organic compounds |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3 |
| Smiles | CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| 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:Reference:ISBN:9770972795006