Virolongin B
PubChem CID: 153910
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| Compound Synonyms | Virolongin B, 126456-04-0, 1,3-dimethoxy-5-prop-2-enyl-2-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]benzene, 41535-94-8, b-O-Dilignol, CHEMBL4878783, DTXSID50925557, CHEBI:175219, AKOS040734931, 1,3-Dimethoxy-2-(1-methyl-2-(3,4,5-trimethoxyphenyl)ethoxy)-5-(2-propenyl)benzene, Benzene, 1,3-dimethoxy-2-(1-methyl-2-(3,4,5-trimethoxyphenyl)ethoxy)-5-(2-propenyl)-, 1,3-Dimethoxy-5-(prop-2-en-1-yl)-2-{[1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxy}benzene, 5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| 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)))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Constituent of Myristica fragrans (nutmeg). Virolongin B is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC(CCOC2CCCCC2)CC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dimethoxy-5-prop-2-enyl-2-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]benzene |
| Class | Benzene and substituted derivatives |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.2 |
| Superclass | Benzenoids |
| Subclass | Methoxybenzenes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O6 |
| Scaffold Graph Node Bond Level | c1ccc(CCOc2ccccc2)cc1 |
| Inchi Key | ZOPUPXKPXCSWAE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | b-O-Dilignol, Virolongin B, virolongin b |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, cOC |
| Compound Name | Virolongin B |
| Kingdom | Organic compounds |
| Exact Mass | 402.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3 |
| Smiles | CC(CC1=CC(=C(C(=C1)OC)OC)OC)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 | Dimethoxybenzenes |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:ISBN:9770972795006