Isosinensetin
PubChem CID: 632135
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| Compound Synonyms | Isosinensetin, 17290-70-9, 6-Demethoxynobiletin, 6-Demethoxylnobiletin, 2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one, 5,7,8,3',4'-pentamethoxyflavone, 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxychromen-4-one, UNII-63Z99S38LE, Flavone, 3',4',5,7,8-pentamethoxy-, 63Z99S38LE, 3',4',5,7,8-Pentamethoxyflavone, DTXSID80348199, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-, SCHEMBL987761, CHEMBL451707, DTXCID60299271, CHEBI:175779, UYCWETIUOAGWIL-UHFFFAOYSA-N, HY-N1941, LMPK12111403, 3',4' ,5,7,8-pentamethoxyflavone, AKOS016012041, AC-34952, AS-57493, DA-74591, XI161836, CS-0018252, Isosinensetin3',4' ,5,7,8-pentamethoxyflavone, Q27263667, 2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-1-benzopyran-4-one, 2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one #, Hypolaetin-5,7,8,3?,4?-pentamethyl ether, 5,7,8,3?,4?Pentamethoxyflavone, 6-Demethoxynobiletin, Isosinensetin pound>>3 inverted exclamation mark ,4 inverted exclamation mark ,5,7,8-pentamethoxyflavone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6OC)))))ccc=O)cco6)cOC))ccc6OC))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Citrus subspecies and the round kumquat (Fortunella japonica). Isosinensetin is found in sweet orange, citrus, and fruits. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYCWETIUOAGWIL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -4.756 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 2.922 |
| Synonyms | 2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-1-benzopyran-4-one, 3',4',5,7,8-Pentamethoxyflavone, 5,7,8,3',4'-Pentamethoxyflavone, 6-Demethoxynobiletin, Isosinensetin, 5783'4'-Pentamethoxyflavone, 5,7,8,3',4'-pentamethoxyflavone, flavone,3',4',5,7,8-pentamethoxy, isosinensetin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Isosinensetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| 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 | -3.6087311185185196 |
| Inchi | InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Araujia Sericifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aria Pallescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Monogyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bassia Butyracea (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Beyeria Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Bursaria Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Chloranthus Tianmushanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Chromolaena Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Citrus Aurantifolia (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Citrus Grandis (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Citrus Reticulate (Plant) Rel Props:Source_db:npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Dendrosenecio Kilimanjari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Dipterocarpus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Echinops Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Epaltes Gariepina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Ficus Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Gardenia Fosbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Ilex Affinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Isodon Kameba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Odixia Angusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Orthosiphon Aristatus (Plant) Rel Props:Reference:ISBN:9788185042084 - 39. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788185042084 - 40. Outgoing r'ship
FOUND_INto/from Prosopis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Prunus Laurocerasus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Pteris Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Pterocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Quercus Aegilops (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Senecio Squalidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Seriphidium Cinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Sesbania Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Simira Eliezeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Stenostomum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Taxodium Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Vitex Madiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all