Senkyunolide A
PubChem CID: 3085257
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| Compound Synonyms | Senkyunolide A, 63038-10-8, Senkyunolide, Sedanenolide, (S)-Sedanenolide, (-)-Sedanenolide, (S)-3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one, UNII-74QZK813SO, 74QZK813SO, (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one, 1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (S)-, DTXSID40212322, (3S)-3-Butyl-4,5-dihydro-1(3H)-isobenzofuranone, 1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (3S)-, (3S)-3-BUTYL-4,5-DIHYDRO-2-BENZOFURAN-1(3H)-ONE, Senkyunolide-A, SCHEMBL13053469, DTXCID40134813, CHEBI:179916, ZPIKVDODKLJKIN-NSHDSACASA-N, HY-N0743, MFCD16660665, s9513, AKOS032949093, FS73836, MS-23041, CS-0009775, C17853, (3S)-3-butyl-4,5-dihydro-3H-2-benzouran-1-one, Q27266299, (3S)-3-butyl-1,3,4,5-tetrahydro-2-benzofuran-1-one, 1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (-)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | CCCC[C@@H]OC=O)C=C5CCC=C6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Isobenzofurans |
| Scaffold Graph Node Level | OC1OCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | O=C1OCC2=C1C=CCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPIKVDODKLJKIN-NSHDSACASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.806 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.96 |
| Synonyms | sedanenolide, senkyunolide |
| Esol Class | Soluble |
| Functional Groups | O=C1OCC2=C1C=CCC2 |
| Compound Name | Senkyunolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5286995999999995 |
| Inchi | InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1 |
| Smiles | CCCC[C@H]1C2=C(C=CCC2)C(=O)O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1336119 - 6. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040414 - 11. Outgoing r'ship
FOUND_INto/from Emilia Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Farfugium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Jacobaea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Opopanax Chironium (Plant) Rel Props:Reference:ISBN:9788185042114 - 21. Outgoing r'ship
FOUND_INto/from Senecio Jacobaea (Plant) Rel Props:Source_db:npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Senecio Renardii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all