Capillarin
PubChem CID: 3083811
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| Compound Synonyms | Capillarin, 3570-28-3, 3-but-2-ynylisochromen-1-one, G5ANW3JF5K, 1H-2-Benzopyran-1-one, 3-(2-butynyl)-, 3-(2-Butynyl)-1H-2-benzopyran-1-one, UNII-G5ANW3JF5K, 3-(but-2-ynyl) isocoumarin, CHEBI:80801, MLS000863656, CHEMBL479330, MEGxp0_001548, SCHEMBL3678730, ACon1_002077, KUJLPCYCQICVRM-UHFFFAOYSA-, DTXSID50189218, HMS2270P11, NCGC00179854-01, SMR000440751, C16926, BRD-K94645508-001-01-9, Q27149844, InChI=1/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,7H2,1H3 |
|---|---|
| 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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#CCcccccccc6c=O)o%10 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q962Y6, Q96KQ7, P83916 |
| Iupac Name | 3-but-2-ynylisochromen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O2 |
| Scaffold Graph Node Bond Level | O=c1occc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUJLPCYCQICVRM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.084 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.092 |
| Synonyms | capillarin |
| Esol Class | Soluble |
| Functional Groups | CC#CC, c=O, coc |
| Compound Name | Capillarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.642903533333333 |
| Inchi | InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,7H2,1H3 |
| Smiles | CC#CCC1=CC2=CC=CC=C2C(=O)O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all