2-(3,7-Dimethylocta-2,6-dien-1-yl)-5,6-dimethoxy-3-methylbenzene-1,4-diol
PubChem CID: 1062
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| Compound Synonyms | 2-(3,7-dimethylocta-2,6-dien-1-yl)-5,6-dimethoxy-3-methylbenzene-1,4-diol, DTXSID00866547, DB-216359, NS00125063 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Prenyl quinone meroterpenoids |
| Deep Smiles | COccO)cCC=CCCC=CC)C)))))C))))ccc6OC)))O))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Quinone and hydroquinone lipids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,7-dimethylocta-2,6-dienyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H28O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | RNUCUWWMTTWKAH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | ubiquinone, ubiquinones |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | 2-(3,7-Dimethylocta-2,6-dien-1-yl)-5,6-dimethoxy-3-methylbenzene-1,4-diol |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3 |
| Smiles | CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Vigna Radiata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16656926