(+)-Oxypeucedanin hydrate
PubChem CID: 17536
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| Compound Synonyms | Oxypeucedanin hydrate, 2643-85-8, (+)-Oxypeucedanin hydrate, Prangolarin hydrate, Oxypeucedaninhydrate, 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-, (R)-oxypeucedanin hydrate, CHEMBL454060, CHEBI:69829, DTXSID90949318, Aviprin, Prawgol, Hydroxypeucedanin hydrate, (R)-(+)-Oxypeucedanin Hydrate, 4-((2R)-2,3-dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-one, (+)-Oxypeucedaninhydrate, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(2,3-dihydroxy-3-methylbutoxy)-, (R)-, 7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 4-(2,3-DIHYDROXY-3-METHYLBUTOXY)-, (R)-(+)-, MLS000574909, Aviprin (Oxypeucedaninhydrate), DTXCID201377515, HMS2196F22, HY-N2622, BDBM50361377, AKOS000278024, FO74044, DA-56521, MS-24390, SMR000156244, 1ST164211, CS-0023028, NS00094521, Q27138170, 4-[(2R)-2,3-dihydroxy-3-methyl-butoxy]furo[3,2-g]chromen-7-one, 866-277-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | O=ccccco6)cccc6OC[C@H]CO)C)C))O)))))cco5 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Oxypeucedanin hydrate, also known as aviprin, is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Oxypeucedanin hydrate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Oxypeucedanin hydrate can be found in lemon, lime, and parsley, which makes oxypeucedanin hydrate a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P00811, Q13951, P56817, O75496 |
| Iupac Name | 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PEWFWDOPJISUOK-CYBMUJFWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -3.137 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.691 |
| Synonyms | 4-(2,3-Dihydroxy-3-methyl-butoxy)-furo[3,2-g]chromen-7-one, 4-(2,3-Dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-one, Oxypeucedanin hydrate, Prangolarin hydrate, oxypeucedanin hydrate |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | (+)-Oxypeucedanin hydrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8432203272727272 |
| Inchi | InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1 |
| Smiles | CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O |
| 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 Angelica Archangelica (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 7. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 11. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 12. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Reference:ISBN:9788185042114 - 15. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all - 21. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Peucedanum Ostruthium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Reference:ISBN:9788185042084 - 24. Outgoing r'ship
FOUND_INto/from Sphallerocarpus Gracilis (Plant) Rel Props:Source_db:npass_chem_all