Sequoiaflavone
PubChem CID: 5484010
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| Compound Synonyms | Sequoiaflavone, 21763-71-3, Brakerin, IdB-1028, 5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one, LF-2646, 5,7-DIHYDROXY-8-[2-HYDROXY-5-(5-HYDROXY-7-METHOXY-4-OXO-4H-1-BENZOPYRAN-2-YL)PHENYL]-2-(4-HYDROXYPHENYL)-4-BENZOPYRONE, 5,7-Dihydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl)-2-(4-hydroxyphenyl)-4H-chromen-4-one, 5,7-Dihydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl)-2-(4-hydroxyphenyl)-4-benzopyrone, 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl]-2-(4-hydroxyphenyl)-4H-chromen-4-one, 7-O-Methylamentoflavone, Sequojaflavone, EINECS 244-574-2, O-Methylamentoflavone, BRN 1445484, 7''-O-methylamentoflavone, SCHEMBL1158361, DTXSID90176162, TYUMAYSMJLPFAN-UHFFFAOYSA-N, 3''',8-Biflavone, 4',4''',5,5'',7-pentahydroxy-7''-methoxy-, AKOS030553638, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl)-2-(4-hydroxyphenyl)-, NS00026962, 5-19-07-00194 (Beilstein Handbook Reference), 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-chromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccO)ccc6)occc6=O)))cccccc6)ccO)cccc6occc6=O)))cccccc6))O)))))))))O))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P56817, n.a., P05067 |
| Iupac Name | 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT740, NPT78 |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H20O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYUMAYSMJLPFAN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.032258064516129 |
| Logs | -4.445 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.449 |
| Synonyms | 7"-o-methylamentoflavone, 7-o-methyamentoflavone, 7-o-methylamentoflavone, 7-o-methylamentoflavone(sequoiaflavone), sequoiaflavone |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Sequoiaflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 552.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.960405175609758 |
| Inchi | InChI=1S/C31H20O10/c1-39-17-9-20(34)29-23(37)12-26(40-27(29)10-17)15-4-7-19(33)18(8-15)28-21(35)11-22(36)30-24(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O |
| Nring | 6.0 |
| 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 Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Araucaria Araucana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Cephalotaxus Harringtonii (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Cephalotaxus Mannii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Chamaecyparis Lawsoniana (Plant) Rel Props:Reference:ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cupressus Cashmeriana (Plant) Rel Props:Reference:ISBN:9788172362133 - 8. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:ISBN:9788172362133 - 9. Outgoing r'ship
FOUND_INto/from Cupressus Macrocarpa (Plant) Rel Props:Reference:ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Erucastrum Gallicum (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300; ISBN:9788185042145 - 12. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Selaginella Pulvinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788185042138 - 17. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042084 - 18. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Reference:ISBN:9788185042138 - 19. Outgoing r'ship
FOUND_INto/from Zamia Angustifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042084