Isotelekin
PubChem CID: 12304585
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| Compound Synonyms | Isotelekin, 17322-82-6, (3aR,4aR,6R,8aR,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one, (3aR,4aalpha,9aalpha)-Dodecahydro-6alpha-hydroxy-8abeta-methyl-3,5-bis(methylene)naphtho[2,3-b]furan-2-one, (3aR,4aR,6R,8aR,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-one, CHEMBL2332641, NS00094044 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC(C)C3CC2C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O[C@@H]CC[C@][C@H]C6=C))C[C@H][C@@H]C6)OC=O)C5=C))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC3OC(O)C(C)C3CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q8BUN5 |
| Iupac Name | (3aR,4aR,6R,8aR,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC3OC(=O)C(=C)C3CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIUXHZFELXEHSK-WPLOAARJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.581 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.415 |
| Synonyms | isotelekin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CO |
| Compound Name | Isotelekin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6017963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13-,15-/m1/s1 |
| Smiles | C[C@]12CC[C@H](C(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Guatteria Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all