Scutellarin
PubChem CID: 185617
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| Compound Synonyms | Scutellarin, 27740-01-8, Breviscapin, Scutellarin B, Scutellarein-7-glucuronide, Breviscapine, Scutellarein-7beta-D-glucuronide, Scutellarein 7-beta-D-glucuronide, Scutellarein-7beta-D-glucuronoside, Scutellarein-7-O-beta-D-glucuronide, dengzhanhua, beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, new-breviscapine, UNII-16IGP0ML9A, Scutellarein 7-O-beta-D-glucuronide, 16IGP0ML9A, 116122-36-2, (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, CHEBI:61278, (2S,3S,4S,5R,6S)-6-((5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid, CHEMBL487805, Scutellarein 7-glucuronide, S-7-G, SCUTELLAREIN GLUCURONIDE [MI], SCUTELLAREIN GLUCURONIDE [WHO-DD], Flavone, 4',5,6,7-tetrahydroxy-, 7-beta-D-glucopyranuronoside, SCUTELLAREIN 7-.BETA.-D-GLUCURONIDE, SCUTELLAREIN 7-O-.BETA.-GLUCURONIDE, SCUTELLAREIN 7-.BETA.-D-GLUCURONOSIDE, SCUTELLAREIN 7-O-.BETA.-D-GLUCURONIDE, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid, FLAVONE, 4',5,6,7-TETRAHYDROXY-, 7-.BETA.-D-GLUCOPYRANURONOSIDE, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5,6-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL, GLUCOPYRANOSIDURONIC ACID, 5,6-DIHYDROXY-2-(P-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL, .BETA.-D-, Glucopyranosiduronic acid, 5,6-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, beta-D-, SCUTELLAREIN 7-O-GLUCURONIDE, scutellarein-7-O-glucuronide, Scutellarin,(S), scutellarein-7-O-beta-glucuronide, (2R,3S,4S,5R,6S)-6-((5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylate, (2R,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate, (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, (3S,4S,6S)-6-(5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, (3S,4S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, 6-((5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylate, 6-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate, scutellarein 7-beta-D-glucuronoside, Scutellarin (Standard), Scutellarein-7b-D-glucuronide, SCUTELLAREIN GLUCURONIDE, MEGxp0_000554, SCHEMBL4211849, Scutellarein-7I2-D-glucuronide, Scutellarein-7b-D-glucuronoside, Scutellarin, analytical standard, GTPL13075, HY-N0751R, Scutellarein-7I2-D-glucuronoside, DJSISFGPUUYILV-ZFORQUDYSA-N, Scutellarein 7-O-b-D-glucuronide, Scutellarein-7-O-b-D-glucuronide, DTXSID101336184, BCP11536, HY-N0751, Scutellarein 7-O-I2-D-glucuronide, Scutellarein-7-O-I2-D-glucuronide, BDBM50242284, s3810, AKOS016009652, AC-6073, CCG-269364, CCG-269365, CS-4273, MS08111, 5,6-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-4-one-7-b-D-glucuronide, NCGC00480778-01, SCUTELLAREIN 7-O-BETA-GLUCURONIDE, BS-16838, NS00015058, Q410712, Breviscapin, Scutellarein-7-glucuronide, Scutellarin B, 7-(beta-d-glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyran-4-one, (2S,3S,4S,5R,6S)-6-[5,6-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-CHROMEN-7-YL]OXY-3,4,5-TRIHYDROXY-OXANE-2-CARBOXYLIC ACID, (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid, 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC=O)[C@H]O[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P80457, P34969, B4URF0, P03372, P22309, Q9HAW9, Q9HAW8, Q92887, Q9UNQ0, O15438, O94956, n.a., O75874 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1785, NPT901, NPT699, NPT612, NPT1422, NPT622 |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJSISFGPUUYILV-ZFORQUDYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.846 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.073 |
| Synonyms | 7-o-glucuronides ofscutellarein, scutellarein 7-glucuronide, scutellarein-7-glucuronide, scutellarin, scutellarin (glucuronide) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Scutellarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 462.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.7762384787878793 |
| Inchi | InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Apollonias Barbujana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aquilegia Ecalcarata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Hanseniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Barleria Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Blumea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ceanothus Velutinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Centaurea Corcubionensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Chlorophytum Borivilianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Clerodendrum Indicum (Plant) Rel Props:Reference:ISBN:9788172360481 - 12. Outgoing r'ship
FOUND_INto/from Cordia Elaeagnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Dendrophthoe Falcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Dipterocarpus Dyeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Dorstenia Barteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Euodia Lunu-Ankenda (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Hexalobus Crispiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Holmskioldia Sanguinea (Plant) Rel Props:Reference:ISBN:9770972795006 - 24. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Isodon Leucophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Jacaranda Acutifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 28. Outgoing r'ship
FOUND_INto/from Jacaranda Mimosifolia (Plant) Rel Props:Reference:ISBN:9788172360481 - 29. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Lasianthus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Ledebouria Socialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Mansoa Alliacea (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 34. Outgoing r'ship
FOUND_INto/from Marrubium Globosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Oroxylum Indicum (Plant) Rel Props:Reference:ISBN:9788172361792 - 36. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Persea Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Plantago Lanceolata (Plant) Rel Props:Reference:ISBN:9788190595216 - 40. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Ptelea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Pyrus Pyrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Salvia Cyanescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788172363093 - 45. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Scutellaria Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Tsuga Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Uncaria Sessilifructus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788172361150