Capillin
PubChem CID: 10321
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| Compound Synonyms | Capillin, 1-phenylhexa-2,4-diyn-1-one, 495-74-9, 2,4-HEXADIYNOPHENONE, 2,4-Hexadiyn-1-one, 1-phenyl-, 1-Phenyl-2,4-hexadiyn-1-one, 9JXZ3SJG0I, NSC 113499, BRN 1865168, UNII-9JXZ3SJG0I, NSC-113499, CHEBI:3369, DTXSID90197812, 2, 4-Hexadiynophenone, 1-Benzoyl-1,3-pentadiyne, 2,4-Hexadiynophenone, 8CI, CHEMBL4540891, DTXCID50120303, 1-Phenyl-2,4-hexadiyn-1-one #, NSC113499, AKOS006277108, 2,4-Hexadiyn-1-one, 1-phenyl-(9CI), 2,4-Hexadiyn-1-one, 1-phenyl- (9CI), C08398, Q18012475 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#CC#CC=O)cccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Constituent of essential oil from Artemisia dracunculus (tarragon). Capillin is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylhexa-2,4-diyn-1-one |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Superclass | Benzenoids |
| Subclass | Acetophenones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H8O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAZOKRUZEQERLH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0833333333333333 |
| Logs | -3.889 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.967 |
| Synonyms | 1-Benzoyl-1,3-pentadiyne, 1-Phenyl-2,4-hexadiyn-1-one, 1-phenylhexa-2,4-diyn-1-one, 2, 4-Hexadiynophenone, 2,4-Hexadiyn-1-one, 1-phenyl-, 2,4-Hexadiyn-1-one, 1-phenyl- (9CI), 2,4-Hexadiynophenone, 2,4-Hexadiynophenone, 8CI, Capillin, 1-Phenylhexa-2,4-diyn-1-one, 2,4-Hexadiyn-1-one, 1-phenyl- (9ci), 2,4-Hexadiynophenone, 8ci, 1-phenyl-2,4-hexadiyn-1-one, capillin, capillone |
| Substituent Name | Acetophenone, Aryl ketone, Benzoyl, Alpha,beta-unsaturated ketone, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)C#CC#CC |
| Compound Name | Capillin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 168.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.042047461538462 |
| Inchi | InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3 |
| Smiles | CC#CC#CC(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoyl derivatives |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Betulina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Lawii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Amaioua Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Argyranthemum Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Arnica Sachalinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643327 - 7. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643327 - 8. Outgoing r'ship
FOUND_INto/from Artemisia Capillaries (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 11. Outgoing r'ship
FOUND_INto/from Artemisia Indica (Plant) Rel Props:Reference:ISBN:9788172361792 - 12. Outgoing r'ship
FOUND_INto/from Artemisia Nilagirica (Plant) Rel Props:Reference:ISBN:9788172362089 - 13. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643327 - 15. Outgoing r'ship
FOUND_INto/from Baccharis Santelicis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Berchemia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Betula Maximowicziana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Calanthe Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Choisya Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Chrysosplenium Oppositifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Eriogonum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Erythrina Sandwicensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Euphorbia Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Hyacinthoides Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Hygrophila Polysperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Incarvillea Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Mcneillia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Mucuna Sloanei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Nervilia Fordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Notholaena Peninsularis (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Ochrocarpos Odoratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Pinus Sitchensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Pittosporum Viridiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Pseudocedrela Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Pseudotaxus Chienii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Rothmannia Urcelliformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Santolina Rosmarinifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Senecio Coahuilensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Senecio Othonniformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Serratula Xeranthemoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Swertia Decora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Tritomaria Quinquedentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Veratrum Eschscholtzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Vicoa Vestita (Plant) Rel Props:Source_db:npass_chem_all