Orobol
PubChem CID: 5281801
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| Compound Synonyms | Orobol, 480-23-9, Isoluteolin, 3',4',5,7-Tetrahydroxyisoflavone, 5,7,3',4'-Tetrahydroxyisoflavone, 3'-hydroxygenistein, Norsantal, 3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, 3'-hydroxy-genistein, CHEBI:69437, 3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, UNII-LU8UZM1T51, LU8UZM1T51, BRN 0292790, NSC 678114, NSC-678114, Isoflavone, 3',4',5,7-tetrahydroxy-, 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, 5,7-Dihydroxy-3-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, DTXSID20197380, 5-18-05-00318 (Beilstein Handbook Reference), NSC678114, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3,4-dihydroxyphenyl)-, Santol, 3'-OH-genistein, SCHEMBL662881, CHEMBL241609, 5,3',4'-Tetrahydroxyisoflavone, DTXCID30119871, GLXC-17802, HY-N3127, 3',4'.5,7-Tetrahydroxyisoflavone, BDBM50025463, LMPK12050251, AKOS024284499, FS-9917, DA-56487, FO137892, CS-0023317, NS00116304, E88810, Isoflavone, 3',4',5,7-tetrahydroxy-(7CI,8CI), Q7103718, 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one, 5,7-dihydroxy-3-(3,4-dihydroxyphenyl)-4-1H-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OcccO)ccc6)occc6=O))cccccc6)O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21964, P22309, P0DMM9, P00533, n.a., Q13332 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-2-enes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOYHCQBYQJQBSK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.515 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.377 |
| Synonyms | 3',4',5,7-Tetrahydroxyisoflavone, 5,7-Dihydroxy-3-(3,4-dihydroxyphenyl)-4-1H-benzopyran-4-one, Isoluteolin, Norsantal, Santol, 3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 3'-Hydroxygenistein, orobol |
| Substituent Name | Hydroxyisoflavonoid, Isoflavone, Chromone, 1-benzopyran, Benzopyran, Resorcinol, 1,2-diphenol, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Orobol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 286.24 |
| 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 | -3.0700913238095238 |
| Inchi | InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H |
| Smiles | C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Pseudopectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Australiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allagopappus Viscosissimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Astragalus Pycnanthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Astragalus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Atuna Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Berberis Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Berlinia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Bonamia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Brickellia Cylindracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Calocephalus Citreus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Citrus Rugulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cordyceps Sinensis (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Crotalaria Medicaginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Cymodocea Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Desmodium Oojeinense (Plant) Rel Props:Reference:ISBN:9788172363178 - 21. Outgoing r'ship
FOUND_INto/from Desmodium Styracifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Diplacus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Dunalia Solanacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17696192 - 25. Outgoing r'ship
FOUND_INto/from Eria Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Eria Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Fritillaria Stenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Fumaria Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Genista Pichisermolliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Hydrangea Serrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Jamesoniella Colorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Kopsia Teoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Lathyrus Montanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Lepidosperma Ustulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:ISBN:9788185042053 - 39. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788185042084 - 40. Outgoing r'ship
FOUND_INto/from Macadamia Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Papaver Tatricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Peltogyne Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Piptanthus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Polyalthia Barnesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Psychotria St (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Pterodon Emarginatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Pulsatilla Campanella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Ranunculus Peltatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Rosulabryum Capillare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Rubus Lambertianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Sidastrum Burrerense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Stevia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Striga Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Swertia Decussata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Syzygium Nervosum (Plant) Rel Props:Source_db:cmaup_ingredients - 59. Outgoing r'ship
FOUND_INto/from Yucca Recurvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all