Gluroside
PubChem CID: 180538
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| Compound Synonyms | Gluroside, 55941-48-5, (2S,3R,4S,5S,6R)-2-[[(4aR,7S,7aS)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Glucopyranoside, (1S,4aR,7S,7aS)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methylcyclopenta(c)pyran-1-yl, (2S,3R,4S,5S,6R)-2-(((4aR,7S,7aS)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-1-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID10971358, 7-Hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl hexopyranoside |
|---|---|
| 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 | OC[C@H]O[C@@H]OCOC=C[C@@H][C@H]6[C@@]C)O)CC5))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(4aR,7S,7aS)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O8 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2CCCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBBYCKMTZMMVAZ-LDADUKJHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -0.99 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.236 |
| Synonyms | gluroside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@H](C)OC1CCC=CO1 |
| Compound Name | Gluroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 332.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.9402638000000003 |
| Inchi | InChI=1S/C15H24O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h3,5,7-14,16-20H,2,4,6H2,1H3/t7-,8-,9-,10-,11+,12-,13?,14+,15+/m1/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@@H]1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| 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 Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cistanche Mongolica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cistanche Salsa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Galeopsis Tetrahit (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Reference: