7beta-Hydroxy-8-epiiridodial glucoside
PubChem CID: 158101
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| Compound Synonyms | 7beta-Hydroxy-8-epiiridodial glucoside, beta-D-Glucopyranoside, 1,4a,5,6,7,7a-hexahydro-6-hydroxy-4,7-dimethylcyclopenta(c)pyran-1-yl, (1S-(1alpha,4aalpha,6alpha,7beta,7aalpha))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | C[C@H]CC[C@@H][C@H]5COC=C6)))O[C@H]O[C@H]CO)O))[C@@][C@@H][C@H]6O))O))C)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3S,4R,5R,6R)-6-[[(4aS,7S,7aS)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-2-(dihydroxymethyl)-3-methyloxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H26O8 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2CCCCO2)O1 |
| Inchi Key | AHCVIJNMKOENQS-WDOHRPESSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 7-beta-hydroxy-8-epiiridodial glucoside |
| Esol Class | Very soluble |
| Functional Groups | CC(O)O, CO, CO[C@@H](C)OC1CCC=CO1 |
| Compound Name | 7beta-Hydroxy-8-epiiridodial glucoside |
| Exact Mass | 346.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H26O8/c1-7-3-4-8-5-6-22-14(9(7)8)24-15-10(17)11(18)16(2,21)12(23-15)13(19)20/h5-15,17-21H,3-4H2,1-2H3/t7-,8-,9-,10+,11+,12+,14?,15+,16-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]1C(OC=C2)O[C@@H]3[C@@H]([C@H]([C@]([C@H](O3)C(O)O)(C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cymbalaria Muralis (Plant) Rel Props:Reference:ISBN:9788185042114