Peganetin
PubChem CID: 5491743
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| Compound Synonyms | PEGANETIN, 109517-74-0, [3,4,5-trihydroxy-6-[4-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate, (3,4,5-trihydroxy-6-(4-hydroxy-2-(5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl)oxy-6-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxyoxan-2-yl)methyl acetate, DTXSID00911228, 5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-acetylhexopyranosyl-(1->2)-[6-deoxyhexopyranosyl-(1->4)]-[hexopyranosyl-(1->6)]hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 378.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CC(CCC4CCCCC4)C(CC4CCCCC4)CC3CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6))cocccOCOCCOCOCCO))CCC6O))O))O)))))))CCC6OCOCCOC=O)C))))CCC6O))O))O)))))))O))OCOCC)CCC6O))O))O)))))))))))ccc6c=O)c%10)))O |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3OC(COC4CCCCO4)C(OC4CCCCO4)CC3OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[4-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H54O25 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3OC(COC4CCCCO4)C(OC4CCCCO4)CC3OC3CCCCO3)ccc12 |
| Inchi Key | QOZYYIZALVCMCA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | peganetin, peganetin[acacetin-7-o-(rhamnosyl-(1→4'')-gluco-(1→6'')-6''-o-acetyl-sophiroside] |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, COC(C)OC, c=O, cO, cOC, cOC(C)OC, coc |
| Compound Name | Peganetin |
| Exact Mass | 958.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 958.295 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 958.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H54O25/c1-14-27(47)30(50)34(54)40(60-14)66-37-25(13-59-39-33(53)31(51)28(48)23(11-43)63-39)65-42(38(36(37)56)67-41-35(55)32(52)29(49)24(64-41)12-58-15(2)44)61-18-8-19(45)26-20(46)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16/h4-10,14,23-25,27-43,45,47-56H,11-13H2,1-3H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)COC(=O)C)O)O)O)OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)OC)O)COC7C(C(C(C(O7)CO)O)O)O)O)O)O |
| 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 Peganum Harmala (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788172362461