Penduletin
PubChem CID: 5320462
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| Compound Synonyms | Penduletin, 569-80-2, 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one, 5,4'-Dihydroxy-3,6,7-trimethoxyflavone, CHEMBL165509, DTXSID00205437, 5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-, 5,4'-Dihydroxy-3,6,7-trimethoxyflavone, 6-Hydroxykaempferol 3,6,7-trimethyl ether, 3,6,7-TRIMETHYL-6-HYDROXYKAEMPFEROL, FD7R8D6VZB, SCHEMBL2217068, DTXCID00127928, YSXFFLGRZJWNFM-UHFFFAOYSA-N, HY-N3096, BDBM50338973, LMPK12112874, NSC659549, AKOS032948446, NSC-659549, 4',5-Dihydroxy-3,6,7-trimethoxyflavone, DA-66562, FS-10029, XP161712, 5,4''-dihydroxy-3,6,7-trimethoxyflavanone, CS-0023216, Flavone, 4',5-dihydroxy-3,6,7-trimethoxy-, G89116, 5-Hydroxy-2-(4-hydroxy-phenyl)-3,6,7-trimethoxy-chromen-4-one, 5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one #, 2-(4-Hydroxyphenyl)-3,6,7-trimethoxy-5-hydroxy-4H-1-benzopyran-4-one (penduletin), 4',5-Dihydroxy-3,6,7-trimethoxyflavone, 6-Hydroxykaempferol 3,6,7-trimethyl ether |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cO)ccc6)OC)))OC)))))))cccccc6))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P15121, Q9UNQ0, P08183 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1422, NPT668 |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSXFFLGRZJWNFM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.721 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.539 |
| Synonyms | penduletin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Penduletin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| 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 | -3.7971778 |
| Inchi | InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Acer Triflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achillea Tuzsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Roxburghiana (Plant) Rel Props:Reference:ISBN:9788172362089 - 6. Outgoing r'ship
FOUND_INto/from Asplenium Septentrionale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Brachylaena Ramiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bromelia Pinguin (Plant) Rel Props:Reference:ISBN:9788172360481 - 9. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Chrysosplenium Alternifolium (Plant) Rel Props:Reference:ISBN:9788185042084 - 12. Outgoing r'ship
FOUND_INto/from Colliguaja Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Delphinium Brownii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11683136 - 15. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Drimia Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Espeletia Moritziana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Fagraea Fragrans (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Echinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Isodon Coetsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Kielmeyera Albopunctata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Linum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Lycopodium Contiguum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Millettia Zechiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Mundulea Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Nectandra Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Nuxia Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Panda Oleosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Phyllanthus Virgatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Prunus Cerasoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Reference:ISBN:9788185042114 - 38. Outgoing r'ship
FOUND_INto/from Robinsonia Gracilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Senecio Kaempferi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Tephrosia Candida (Plant) Rel Props:Reference:ISBN:9788185042138 - 41. Outgoing r'ship
FOUND_INto/from Uvaria Cherrevensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Varthemia Iphionoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Verbena Bonariensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 44. Outgoing r'ship
FOUND_INto/from Vernonia Leopoldi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Zaluzianskya Capensis (Plant) Rel Props:Source_db:npass_chem_all