Isoschaftoside 4'-O-glucoside
PubChem CID: 44257761
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| Compound Synonyms | Isoschaftoside 4'-O-glucoside, LMPK12110305 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 326.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)c[C@@H]OC[C@@H][C@@H]C6O))O))O)))))ccc6occc6=O)))cccccc6))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5,7-dihydroxy-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H38O19 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 |
| Inchi Key | JUJNPKAGUBZERG-NRGCCYQVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | isoschaftoside-4'-o-glucoside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Isoschaftoside 4'-O-glucoside |
| Exact Mass | 726.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.201 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 726.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2/t12-,14?,15?,19-,20+,21+,24-,25-,26?,27?,28?,30-,31-,32+/m0/s1 |
| Smiles | C1[C@@H]([C@@H](C([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)[C@H]6C([C@H]([C@@H](C(O6)CO)O)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 Ceratonia Siliqua (Plant) Rel Props:Reference:ISBN:9788185042145