Reptoside
PubChem CID: 44584096
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| Compound Synonyms | reptoside, 53839-03-5, [(1S,4aS,7S,7aS)-4a-hydroxy-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-7-yl] acetate, ((1S,4aS,7S,7aS)-4a-hydroxy-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-7-yl) acetate, (1S,4AR,7S,7as)-4a-hydroxy-7-methyl-1-(((2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-7-yl acetic acid, (1S,4AR,7S,7as)-4a-hydroxy-7-methyl-1-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-7-yl acetic acid, CHEMBL518538, HY-W750451, DA-77406, TS-10175, CS-0794900 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aS,7S,7aS)-4a-hydroxy-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-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C17H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZSUBLJAJWNODC-JKWMHSRGSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.645 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.855 |
| Compound Name | Reptoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8467870000000008 |
| Inchi | InChI=1S/C17H26O10/c1-8(19)27-16(2)3-4-17(23)5-6-24-15(13(16)17)26-14-12(22)11(21)10(20)9(7-18)25-14/h5-6,9-15,18,20-23H,3-4,7H2,1-2H3/t9-,10-,11+,12-,13-,14+,15+,16+,17+/m1/s1 |
| Smiles | CC(=O)O[C@]1(CC[C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Championii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Plagiomnium Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all