Dihydrocatalpol
PubChem CID: 5705531
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| Compound Synonyms | Dihydrocatalpol, 6736-86-3, beta-D-Glucopyranoside, (1aS,1bS,2S,6R,6aS,6bS)-octahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 3,4-Dihydrocatalpol, CHEMBL471185, DTXSID001104596, HY-N9977, AKOS004901988, FS-7348, DA-62874, CS-0227093, E89020, (2S,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,4,5,5a,6,6a-hexahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6R,10S)-5-HYDROXY-2-(HYDROXYMETHYL)-3,9-DIOXATRICYCLO[4.4.0.0(2),?]DECAN-10-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, I(2)-D-Glucopyranoside, (1aS,1bS,2S,6R,6aS,6bS)-octahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Is Pains | False |
| Molecular Formula | C15H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYCXYIWXBJWWIL-PZYDOOQISA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Dihydrocatalpol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 364.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 364.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.2692486000000003 |
| Inchi | InChI=1S/C15H24O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h5-14,16-21H,1-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 |
| Smiles | C1CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients