((1R,6S)-2-((2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)nona-4,8-dien-9-yl)methyl benzoate
PubChem CID: 180531
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| Compound Synonyms | Melampyroside, 55785-60-9, ((1R,6S)-2-((2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)nona-4,8-dien-9-yl)methyl benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC2CCCC(CC3CCCCC3)C21)C1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@]O)O[C@H]OCOC=C[C@@H][C@H]6C=CC5))COC=O)cccccc6)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC1CCC2CCOC(OC3CCCCO3)C21)C1CCCCC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4aR,7aS)-1-[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O10 |
| Scaffold Graph Node Bond Level | O=C(OCC1=CCC2C=COC(OC3CCCCO3)C12)c1ccccc1 |
| Inchi Key | NYNUGFOKJKFILZ-HKKMPEBQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | melampyroside |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, C[C@](C)(O)O[C@@H](C)OC1CCC=CO1, cC(=O)OC |
| Compound Name | ((1R,6S)-2-((2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)nona-4,8-dien-9-yl)methyl benzoate |
| Exact Mass | 450.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26O10/c23-11-22(28)18(26)16(24)17(25)21(32-22)31-20-15-12(8-9-29-20)6-7-14(15)10-30-19(27)13-4-2-1-3-5-13/h1-5,7-9,12,15-18,20-21,23-26,28H,6,10-11H2/t12-,15+,16-,17-,18+,20?,21+,22+/m1/s1 |
| Smiles | C1C=C([C@@H]2[C@H]1C=COC2O[C@@H]3[C@@H]([C@H]([C@@H]([C@@](O3)(CO)O)O)O)O)COC(=O)C4=CC=CC=C4 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Plantago Major (Plant) Rel Props:Reference:ISBN:9788172361792