Scandoside
PubChem CID: 21602023
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| Compound Synonyms | Scandoside, 18842-99-4, DEACETYLASPERULOSIDICACID, (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylic acid, (1S,4AS,5S,7as)-5-hydroxy-7-(hydroxymethyl)-1-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate, (1S,4AS,5S,7as)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate, SCHEMBL307654, CHEMBL459415, DTXSID701318493, AKOS040762307, FS-7791, HY-124881, (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCC=C[C@H][C@H][C@@H]5[C@@H]OC=C6C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))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 | 632.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O11 |
| Scaffold Graph Node Bond Level | C1=CC2C(C=COC2OC2CCCCO2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVXWFPTVHBWJOU-AWQYILTISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 5.0 |
| Synonyms | scandoside, scandoside (iridoid glycoside), scandosides |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=CC, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1 |
| Compound Name | Scandoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 390.34 |
| 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 | 0.45128579999999946 |
| Inchi | InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1 |
| Smiles | C1=C([C@@H]2[C@H]([C@@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO |
| 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 Bauhinia Tomentosa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cardopatium Corymbosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lippia Javanica (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lonchocarpus Yucatanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Oldenlandia Corymbosa (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Oldenlandia Diffusa (Plant) Rel Props:Reference:ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 9. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Scopolia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Sidastrum Tehuacanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all