Ixoside
PubChem CID: 44583801
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| Compound Synonyms | Ixoside, (1S,4AS,7as)-1-(((2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4,7-dicarboxylate, (1S,4aS,7aS)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4,7-dicarboxylic acid, (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid, (1S,4AS,7as)-1-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4,7-dicarboxylate, CHEMBL498244, 58514-31-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=CC5))C=O)O)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O11 |
| Scaffold Graph Node Bond Level | C1=CC2C(C=COC2OC2CCCCO2)C1 |
| Inchi Key | AYRQUPRKTDTPEN-SQQPMCIGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | ixoside |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C(=O)O, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1 |
| Compound Name | Ixoside |
| Exact Mass | 388.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 388.32 |
| 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/C16H20O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h2,4-5,8-12,15-20H,1,3H2,(H,21,22)(H,23,24)/t5-,8-,9+,10-,11+,12-,15+,16+/m1/s1 |
| Smiles | C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Knema Attenuata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Tarenna Asiatica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Tarenna Odorata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Uncaria Attenuata (Plant) Rel Props:Reference: