Tamirin
PubChem CID: 10106765
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| Compound Synonyms | tamirin, (3aS,4R,5E,11aS)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca(b)furan-2,9-dione, (3aS,4R,5E,11aS)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione, CHEMBL363460, 52591-19-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC2C(CC1C)CC(C)C2C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C[C@@H]O)[C@H][C@H]CC=C)C=O)CC%10)))))OC=O)C5=C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2OC(O)C(C)C2CCCCCC1O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q04206 |
| Iupac Name | (3aS,4R,5E,11aS)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O4 |
| Scaffold Graph Node Bond Level | C=C1CC2OC(=O)C(=C)C2CC=CCCC1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHFDUPDINCLGLT-PMDFWAKSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.726 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.249 |
| Synonyms | tamirin |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C, C=C(C)C(C)=O, C=C1CCOC1=O, CO |
| Compound Name | Tamirin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| 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 |
| Esol | -2.203391 |
| Inchi | InChI=1S/C15H18O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,12-14,17H,2-5,7H2,1H3/b8-6+/t12-,13+,14+/m1/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](CC(=C)C(=O)CC1)OC(=O)C2=C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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