Prunetin
PubChem CID: 5281804
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| Compound Synonyms | Prunetin, 552-59-0, Prunusetin, 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one, 5,4'-dihydroxy-7-methoxyisoflavone, 4',5-dihydroxy-7-methoxyisoflavone, Padmakastein, 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one, 4H-1-Benzopyran-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-, 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone, 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 1TG4H5H11J, CHEBI:8600, EINECS 209-018-5, BRN 0292155, UNII-1TG4H5H11J, CCRIS 8951, MFCD00016951, 7-O-methyl-genistein, 7-O-Methyl genistein, Spectrum_001027, SpecPlus_000493, PRUNETIN [MI], Spectrum3_001402, Spectrum4_001723, Spectrum5_000486, Oprea1_083784, SCHEMBL73420, BSPBio_003044, KBioGR_002106, KBioSS_001507, 5-18-04-00595 (Beilstein Handbook Reference), BIDD:ER0153, DivK1c_006589, Isoflavone, 4',5-dihydroxy-7-methoxy- (7CI,8CI), CHEMBL491174, GTPL6919, DTXSID3022530, KBio1_001533, KBio2_001507, KBio2_004075, KBio2_006643, KBio3_002264, Prunetin, >=98.0% (TLC), 4',5-dihydroxy-7-methoxygenistein, BCP09998, HY-N2597, BDBM50359990, LMPK12050353, AKOS016010281, FP66156, SMP1_000150, Isoflavone, 4',5-dihydroxy-7-methoxy-, NCGC00178331-01, AC-35016, AS-71541, DA-57174, CS-0022974, NS00033278, Q7253051, BRD-K57546357-001-01-6, 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccO)ccc6)occc6=O))cccccc6))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Description | Occurs in several Prunus subspecies and Glycyrrhiza glabra (licorice). Prunetin is found in tea, herbs and spices, and sour cherry. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00533, P11388, P05091, P04150, P10275, P29477, P15121, P06401, P0DTD1, n.a. |
| Iupac Name | 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT2732 |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQMVAGISDHMXJJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.497 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.775 |
| Synonyms | 4',5-Dihydroxy-7-methoxygenistein, 4',5-Dihydroxy-7-methoxyisoflavone, 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone, 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 9CI, 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one, 5,4'-dihydroxy-7-methoxyisoflavone, 7-O-Methyl-genistein, Isoflavone, 4',5-dihydroxy-7-methoxy- (7CI,8CI), Padmakastein, Prunetin, Prunusetin, 5,4'-Dihydroxy-7-methoxyisoflavone, 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 9ci, 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one, Isoflavone, 4',5-dihydroxy-7-methoxy- (7ci,8ci), biochanin, padmakastein, padmakastein (hydroprunetin), prunasetin, prunetin, prunetin (5,4'-dihydroxy-7- methoxyisoflavone) |
| Substituent Name | 7-o-methylisoflavone, Hydroxyisoflavonoid, Isoflavone, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Prunetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.420264923809524 |
| Inchi | InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-O-methylisoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Anacyclus Pyrethrum (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Asclepias Vestita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Butea Monosperma (Plant) Rel Props:Reference:ISBN:9788172362089 - 4. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15508833 - 6. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Crotalaria Lachnophora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dalbergia Horrida (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Dalbergia Miscolobium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dalbergia Spinosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300; ISBN:9788185042138 - 12. Outgoing r'ship
FOUND_INto/from Delphinium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Iris Milesii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 15. Outgoing r'ship
FOUND_INto/from Klasea Sogdiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Myristica Malabarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Neolitsea Daibuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Oroxylum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Prunus Avium (Plant) Rel Props:Reference:ISBN:9780387706375 - 24. Outgoing r'ship
FOUND_INto/from Prunus Cerasoides (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788185042053; ISBN:9788185042138 - 25. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all - 26. Outgoing r'ship
FOUND_INto/from Prunus Jacquemontii (Plant) Rel Props:Reference:ISBN:9788172362461 - 27. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:ISBN:9788185042053 - 28. Outgoing r'ship
FOUND_INto/from Prunus Puddun (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Prunus Verecunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all