Artemidinol
PubChem CID: 23264915
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| Compound Synonyms | artemidinol, 62268-43-3, CHEMBL471176, CHEBI:174091, DTXSID401223415, (e)-3-(buten-1-yl)-5-hydroxyisocoumarin, DB-314952, 3-[(E)-but-1-enyl]-5-hydroxyisochromen-1-one, 3-[(E)-1-butenyl ]-5-hydroxy-1h-2-benzopyran-1-one, 3-(1E)-1-Buten-1-yl-5-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 | Isocoumarins |
| Deep Smiles | CC/C=C/coc=O)ccc6)cO)ccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(E)-but-1-enyl]-5-hydroxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O3 |
| Scaffold Graph Node Bond Level | O=c1occc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBZHMYUXUVZDQT-HWKANZROSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.283 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.931 |
| Synonyms | artemidinol |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, c=O, cO, coc |
| Compound Name | Artemidinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6766631999999997 |
| Inchi | InChI=1S/C13H12O3/c1-2-3-5-9-8-11-10(13(15)16-9)6-4-7-12(11)14/h3-8,14H,2H2,1H3/b5-3+ |
| Smiles | CC/C=C/C1=CC2=C(C=CC=C2O)C(=O)O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all