CID 24721256
PubChem CID: 24721256
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| Compound Synonyms | Catalpol, 2415-24-9, MFCD11111524, Catalpinoside, (3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-Hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, HMS3885K12, s3909, STL566386, AKOS030487065, CCG-268188, EN300-19650800, Z3247478086, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl-beta-D-glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl D-glucopyranoside, (3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0,2,4]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | LHDWRKICQLTVDL-CLLMHHLUSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | CID 24721256 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.121 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 362.33 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | 0.20614779999999988 |
| Inchi | InChI=1S/C15H22O10/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/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14?,15-/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Xlogp | -3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O10 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all