Telekin
PubChem CID: 12443309
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| Compound Synonyms | telekin, 6752-90-5, (3aR,4aR,8aR,9aR)-4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one, Eudesmanolide, (3aR,4aR,8aR,9aR)-4a-Hydroxy-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one, starbld0028755, Compound NP-009716, CHEMBL406233, CHEBI:181502, HY-N10483, AKOS040739215, NCGC00384720-01, DA-68026, CS-0564736, NS00094043, 5alpha-Hydroxyeudesm-4(15),11(13)-dien-8beta,12-olide, (3aR,4aR,8aR,9aR)-4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[][1]benzouran-2-one, NCGC00384720-01_C15H20O3_(3aR,4aR,8aR,9aR)-4a-Hydroxy-8a-methyl-3,5-bis(methylene)decahydronaphtho[2,3-b]furan-2(3H)-one |
|---|---|
| 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=CO[C@H][C@@H]C5=C))C[C@@][C@]C6)C)CCCC6=C))))))O |
| 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 | 453.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aR,4aR,8aR,9aR)-4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| 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 | LIDPBIULZNRIJE-QHSBEEBCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.456 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.856 |
| Synonyms | eudesmanolide, telekin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CO |
| Compound Name | Telekin |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7151964 |
| Inchi | InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3/t11-,12-,14-,15-/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@]1(C[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 Acmella Paniculata (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:ISBN:9788172362140 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Carpesium Abrotanoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cyathocline Purpurea (Plant) Rel Props:Reference:ISBN:9788172360481 - 8. Outgoing r'ship
FOUND_INto/from Grangea Maderaspatana (Plant) Rel Props:Reference:ISBN:9788172362300 - 9. Outgoing r'ship
FOUND_INto/from Guatteria Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Reference:ISBN:9788185042084 - 13. Outgoing r'ship
FOUND_INto/from Sphaeranthus Indicus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/26953617 - 14. Outgoing r'ship
FOUND_INto/from Telekia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all