Swertiajaponin 3'-O-glucoside
PubChem CID: 44258372
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| Compound Synonyms | Swertiajaponin 3'-O-glucoside, LMPK12111034 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCC(C3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@@H]Occcccc6O))))ccc=O)cco6)cccc6O))[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))OC)))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCC(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5-hydroxy-2-[4-hydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O16 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccc(C3CCCCO3)cc12 |
| Inchi Key | RXCSLWWSSDJODS-MNMACOOLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | swertiajaponin-3'-o-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Swertiajaponin 3'-O-glucoside |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H32O16/c1-40-14-6-15-18(22(35)19(14)27-25(38)23(36)20(33)16(7-29)42-27)11(32)5-12(41-15)9-2-3-10(31)13(4-9)43-28-26(39)24(37)21(34)17(8-30)44-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16?,17?,20-,21-,23+,24+,25?,26?,27+,28-/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)[C@H]5C([C@H]([C@@H](C(O5)CO)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 Phragmites Australis (Plant) Rel Props:Reference:ISBN:9788185042114