Euparin
PubChem CID: 119039
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| Compound Synonyms | Euparin, 532-48-9, Euparine, 1-(6-hydroxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone, UNII-46YA021ENM, 46YA021ENM, EUPARIN [MI], 1-(6-Hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone, CHEBI:67437, Ethanone, 1-[6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]-, DTXSID40201256, Ethanone, 1-(6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-, KETONE, 6-HYDROXY-2-ISOPROPENYL-5-BENZOFURANYL METHYL, Spectrum_000622, SpecPlus_000146, Spectrum2_000306, Spectrum3_001229, Spectrum4_001441, Spectrum5_000021, BSPBio_002678, KBioGR_001921, KBioSS_001102, SPECTRUM300007, DivK1c_006242, SPBio_000272, CHEMBL503938, SCHEMBL1675976, KBio1_001186, KBio2_001102, KBio2_003670, KBio2_006238, KBio3_002178, DTXCID40123747, AAA53248, HY-N4161, 1-[6-hydroxy-2-(prop-1-en-2-yl)-1-benzofuran-5-yl]ethan-1-one, CCG-38583, AKOS028108491, NCGC00095568-01, NCGC00095568-02, NCGC00095568-03, NCGC00095568-04, MS-23187, CS-0032281, NS00094704, E88715, SR-05000002456, SR-05000002456-1, BRD-K26383086-001-02-8, BRD-K26383086-001-03-6, Q27135902, 1-(6-Hydroxy-2-(prop-1-en-2-yl)benzofuran-5-yl)ethanone, 1-(6-hydroxy-2-isopropenyl-1-benzofuran-5-yl)-1-ethanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CC=C)cccco5)cccc6)C=O)C)))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, P10636, P51450, P08684, n.a., Q9Y6L6, Q9NPD5 |
| Iupac Name | 1-(6-hydroxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT483, NPT51, NPT109 |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O3 |
| Scaffold Graph Node Bond Level | c1ccc2occc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPUFDNZTKHPZHM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.612 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.918 |
| Synonyms | euparin |
| Esol Class | Soluble |
| Functional Groups | cC(=C)C, cC(C)=O, cO, coc |
| Compound Name | Euparin |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7581131999999995 |
| Inchi | InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3 |
| Smiles | CC(=C)C1=CC2=CC(=C(C=C2O1)O)C(=O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Echinops Giganteus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ligularia Stenocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Magnolia Stellata (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Polygonatum Cyrtonema (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Senecio Nudicaulis (Plant) Rel Props:Source_db:npass_chem_all