Tanacetol B
PubChem CID: 5458902
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| Compound Synonyms | Tanacetol B, Tanacetol-b, UNII-ZVR767631F, NSC-376681, ZVR767631F, 86787-28-2, 5-Cyclodecene-1,4-diol, 9-(1-hydroxy-1-methylethyl)-6-methyl-2-methylene-, 4-acetate, (1S-(1R*,4S*,5E,9S*))-, 5-Cyclodecene-1,4-diol, 9-(1-hydroxy-1-methylethyl)-6-methyl-2-methylene-, 4-acetate, (1S,4R,5E,9R)-, [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate, NSC376681, TANACETOL, ((1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl) acetate, CHEBI:171712, Q27295915 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H]/C=CC)/CC[C@H]C[C@@H]C=C)C%10))O)))CO)C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H28O4 |
| Scaffold Graph Node Bond Level | C=C1CCC=CCCCCC1 |
| Inchi Key | WAGDOKQHNWIHJF-UHITTWDOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tanacetol b |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C, C=C(C)C, CC(=O)OC, CO |
| Compound Name | Tanacetol B |
| Exact Mass | 296.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8+/t14-,15+,16+/m1/s1 |
| Smiles | C/C/1=C\[C@@H](CC(=C)[C@H](C[C@@H](CC1)C(C)(C)O)O)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9788172363093