8-Hydroxycapillarin
PubChem CID: 44575587
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| Compound Synonyms | 8-hydroxycapillarin, 72448-89-6, CHEMBL451484, DTXSID70659529, 3-(But-2-yn-1-yl)-8-hydroxy-1H-2-benzopyran-1-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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#CCcccccccc6c=O)o%10)))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-but-2-ynyl-8-hydroxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O3 |
| Scaffold Graph Node Bond Level | O=c1occc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWACCTLVSACUOC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -2.978 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.829 |
| Synonyms | 8-hydroxycapillarin, 8-oh-capillarin |
| Esol Class | Soluble |
| Functional Groups | CC#CC, c=O, cO, coc |
| Compound Name | 8-Hydroxycapillarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 214.22 |
| 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 | -2.830964 |
| Inchi | InChI=1S/C13H10O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h4-5,7-8,14H,6H2,1H3 |
| Smiles | CC#CCC1=CC2=C(C(=CC=C2)O)C(=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 Dracunculus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all