Ayapin
PubChem CID: 3083597
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| Compound Synonyms | Ayapin, 494-56-4, [1,3]Dioxolo[4,5-g]chromen-6-one, 6,7-(Methylenedioxy)coumarin, 7Y9JR4973B, 6H-1,3-Dioxolo(4,5-g)(1)benzopyran-6-one, UNII-7Y9JR4973B, AIAPIN, 6H-[1,3]dioxolo[4,5-g]chromen-6-one, CHEBI:81483, 2H,6H-[1,3]DIOXOLO[4,5-G]CHROMEN-6-ONE, 6,7-(METHYLENEBIS(OXY))COUMARIN, 6H-1,3-Dioxolo[4,5-g][1]benzopyran-6-one, CINNAMIC ACID, 2-HYDROXY-4,5-(METHYLENEDIOXY)-, LACTONE, CHEMBL595798, SCHEMBL6694210, DTXSID40197786, AAA49456, MFCD09032224, AKOS006291348, pyrano[6,5-f][1,3]benzodioxol-6-one, AC-20782, SY300573, DB-290427, C18078, EN300-6489498, Q27155411, Z1198183381 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6)OCO5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Ayapin belongs to coumarins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Ayapin is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ayapin can be found in sunflower, which makes ayapin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2CC3OCOC3CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 286.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1,3]dioxolo[4,5-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H6O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLQTZXHZYMNZJE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -2.707 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.585 |
| Synonyms | 6,7-(Methylenedioxy)coumarin, 6H-[1,3]dioxolo[4,5-g]chromen-6-one, 6H-1,3-Dioxolo(4,5-g)(1)benzopyran-6-one, ayapin, methylene-dioxy-6,7-coumarin |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, c=O, coc |
| Compound Name | Ayapin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 190.15 |
| 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 | -1.5664262285714283 |
| Inchi | InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2 |
| Smiles | C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ayapana Triplinervis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Viminale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dendrobium Candidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysotoxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Eupatorium Ayapana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lanaria Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Selaginella Labordei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all