Linearoside
PubChem CID: 133554351
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| Compound Synonyms | Linearoside, 188406-10-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@@H]O[C@H]O[C@H]OC=C[C@H][C@@H]6[C@H]C)[C@@H]C5)OC=O)/C=C/cccccc6))O)))))))))))))C=O)O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4aR,6R,7S,7aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O12 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1 |
| Inchi Key | OJAGBDHRHPCDLN-GQDYWIESSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | linearoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)O[C@@H]1CCC(C(=O)O)=CO1, c/C=C/C(=O)OC, cO |
| Compound Name | Linearoside |
| Exact Mass | 522.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 522.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C25H30O12/c1-11-16(35-18(28)7-4-12-2-5-13(27)6-3-12)8-14-15(23(32)33)10-34-24(19(11)14)37-25-22(31)21(30)20(29)17(9-26)36-25/h2-7,10-11,14,16-17,19-22,24-27,29-31H,8-9H2,1H3,(H,32,33)/b7-4+/t11-,14+,16-,17+,19+,20+,21-,22+,24-,25-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@@H]2[C@H]1[C@H](OC=C2C(=O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anticharis Senegalensis (Plant) Rel Props:Reference:ISBN:9788172360481