(1S,4aS,5S,6R,7R,7aS)-6-chloro-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
PubChem CID: 12311244
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| Compound Synonyms | SCHEMBL9057878 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| 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@@][C@H]6[C@@]C)O)[C@@H][C@H]5O))Cl))))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4aS,5S,6R,7R,7aS)-6-chloro-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H23ClO10 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2CCCCO2)O1 |
| Inchi Key | DRWIVSAUXCDFQK-XNMVDKJESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | linarioside |
| Esol Class | Very soluble |
| Functional Groups | CCl, CO, CO[C@H](C)O[C@H]1CCC=CO1 |
| Compound Name | (1S,4aS,5S,6R,7R,7aS)-6-chloro-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol |
| Exact Mass | 398.098 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.098 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 398.79 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H23ClO10/c1-14(22)9-13(24-3-2-15(9,23)11(21)10(14)16)26-12-8(20)7(19)6(18)5(4-17)25-12/h2-3,5-13,17-23H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11-,12+,13+,14-,15+/m1/s1 |
| Smiles | C[C@]1([C@H]2[C@@H](OC=C[C@]2([C@@H]([C@H]1Cl)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cymbalaria Muralis (Plant) Rel Props:Reference:ISBN:9788185042084