Capillene
PubChem CID: 3083613
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| Compound Synonyms | Capillene, Agropyrene, Benzene, 2,4-hexadiynyl-, 520-74-1, hexa-2,4-diynylbenzene, Capillen, Hexa-2,4-diyn-1-ylbenzene, Capilline, 2,4-Hexadiynyl-Benzene, 1-Phenyl-2,4-hexadiyne, 1-phenyl-hexa-2,4-diyne, 2,4-Hexadiyne, 1-phenyl-, 2,4-Hexadiynylbenzene, 9CI, Benzene, 2,4-hexadiyn-1-yl-, CHEMBL4470219, CHEBI:80802, DTXSID30199971, WXQYRBLGGSLJHA-UHFFFAOYSA-N, C16927, Q27149845 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#CC#CCcccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from oil of Artemisia dracunculus (tarragon). Capillene is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexa-2,4-diynylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXQYRBLGGSLJHA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 2,4-Hexadiynyl-benzene, 2,4-Hexadiynylbenzene, 9CI, Agropyrene, Benzene, 2,4-hexadiynyl-, Capillen, Capillene, Capilline, 2,4-Hexadiynylbenzene, 9ci, 3-Oxotirucalla-8,24-dien-21-Oic acid, b-Elemonic acid, D-Elemic acid, Elemadienonic acid, 6-Methyl-2-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-5-enoate, b-Elemonate, beta-Elemonate, Β-elemonate, Β-elemonic acid, agropyrene, capillene |
| Esol Class | Soluble |
| Functional Groups | CC#CC#CC |
| Compound Name | Capillene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 154.21 |
| Gi Absorption | False |
| 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 | -3.2232144000000003 |
| Inchi | InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3 |
| Smiles | CC#CC#CCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaries (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Macrocephala (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958547 - 5. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958547 - 7. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481