Pimpinellin
PubChem CID: 4825
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| Compound Synonyms | pimpinellin, 131-12-4, 5,6-Dimethoxy-2H-furo[2,3-H]chromen-2-one, 5,6-dimethoxyfuro[2,3-h]chromen-2-one, Pimpinecilin, Pimpinelline, CCRIS 4344, 6,7-Dimethoxyangelicin, UNII-D419UK1B4L, 2H-Furo[2,3-h]-1-benzopyran-2-one, 5,6-dimethoxy-, PIMPINELIN, D419UK1B4L, 2H-Furo(2,3-h)-1-benzopyran-2-one, 5,6-dimethoxy-, PIMPINELLIN [MI], 5,6-dimethoxy-2h-furo[2,3-h]-1-benzopyran-2-one, CHEBI:8213, HSDB 8481, DTXSID20156831, 5,6-DIMETHOXY-2H-FURO(2,3-H)-1-BENZOPYRAN-2-ONE, 5,6-dimethoxyfuro(2,3-h)chromen-2-one, 5,6-dimethoxy-2H-furo(2,3-h)chromen-2-one, Pimpinellidine, Spectrum_000417, Spectrum2_000720, Spectrum3_001234, Spectrum4_001957, Spectrum5_000769, BSPBio_002708, KBioGR_002397, KBioSS_000897, SPECTRUM300013, DivK1c_001025, SPBio_000939, MEGxp0_001831, SCHEMBL2255899, CHEMBL1491809, DTXCID2079322, HMS503M11, KBio1_001025, KBio2_000897, KBio2_003465, KBio2_006033, KBio3_002208, NINDS_001025, HMS1923E17, HMS3886B20, 4-hydroxy-6,7-dimethoxy-5-benzofuranacrylic acid delta-lactone, HY-N0438, CCG-40044, s9176, AKOS000277261, SDCCGMLS-0066532.P001, IDI1_001025, NCGC00095242-01, NCGC00095242-02, NCGC00095242-03, AC-34304, DA-76893, FP145259, MS-23480, CS-0008956, NS00094646, C09285, 5,6-Dimethoxy-2H-furo[2,3-H]chromen-2-one #, SR-05000002492, Q3905067, SR-05000002492-1, BRD-K93197368-001-02-9, BRD-K93197368-001-03-7, 4-hydroxy-6,7-dimethoxy-5-benzofuranacrylic acid d-lactone, 683-094-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | COccOC))coccc5cc9ccc=O)o6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Aglycone from hydrolysis of leaves and stems of Lycopersicon pimpinellifolium (currant tomato). Pimpinellidine is found in garden tomato. |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, P16050, P08684, Q9NPD5, Q9Y6L6 |
| Iupac Name | 5,6-dimethoxyfuro[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT94, NPT792, NPT109 |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3occc3c2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQPRWZCEKZLBHL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.266 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.363 |
| Synonyms | pimpinellin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Pimpinellin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 246.21 |
| 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 | -2.1217960444444444 |
| Inchi | InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 |
| Smiles | COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC |
| 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 Acanthus Montanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ajania Fastigiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alstonia Mairei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ambrosia Arborescens (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15202601 - 6. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Annona Haematantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Antidesma Membranaceum (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Artemisia Canariensis (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cyperus Papyrus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Garcinia Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:ISBN:9788185042114 - 17. Outgoing r'ship
FOUND_INto/from Heracleum Lanatum (Plant) Rel Props:Reference:ISBN:9788185042114 - 18. Outgoing r'ship
FOUND_INto/from Heracleum Mantegazzianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Heracleum Moellendorffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Heracleum Nepalense (Plant) Rel Props:Reference:ISBN:9788185042114 - 22. Outgoing r'ship
FOUND_INto/from Heracleum Scabridum (Plant) Rel Props:Source_db:npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Heracleum Sphondylium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Heracleum Yungningense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 26. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042138 - 27. Outgoing r'ship
FOUND_INto/from Kniphofia Tuckii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Pastinaca Sativa (Plant) Rel Props:Reference:ISBN:9788172362461 - 29. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Peucedanum Govanianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Pimpinella Magna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Pimpinella Saxifraga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Pinda Concanensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 34. Outgoing r'ship
FOUND_INto/from Pinus Krempfii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Quercus Sessilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Schenkia Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Skimmia Laureola (Plant) Rel Props:Reference:ISBN:9788172361266 - 38. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Tordyliopsis Brunonis (Plant) Rel Props:Reference:ISBN:9788185042138 - 41. Outgoing r'ship
FOUND_INto/from Trixis Inula (Plant) Rel Props:Source_db:npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Zanthoxylum Echinocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all