Simplexoside
PubChem CID: 443020
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| Compound Synonyms | Simplexoside, 74061-78-2, CHEBI:9149, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, C10885, AC1L9DVN, CHEMBL2442734, DTXSID70332042, Q27108290 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2)CC1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | C1CCC(OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O11 |
| Scaffold Graph Node Bond Level | c1cc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)ccc1OC1CCCCO1 |
| Inchi Key | USVLFVSHBLNSOC-WMYFGKAISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | simplexoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c1cOCO1, cOC, cO[C@@H](C)OC |
| Compound Name | Simplexoside |
| Exact Mass | 518.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 518.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Japonica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361792