Stilbostemin H 3'-Beta-D-Glucopyranoside
PubChem CID: 11625932
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| Compound Synonyms | stilbostemin H 3'-beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-methoxyphenyl)ethyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(3-hydroxy-5-(2-(4-methoxyphenyl)ethyl)-2-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, Stilbostemin H pyranoside, CHEMBL495844, Stilbostemin H 3'-b-D-glucopyranoside, Stilbostemin H 3'-I2-D-glucopyranoside, 877822-76-9 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-methoxyphenyl)ethyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IELQQKDOYFODON-QMCAAQAGSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.575 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.179 |
| Compound Name | Stilbostemin H 3'-Beta-D-Glucopyranoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3329396 |
| Inchi | InChI=1S/C22H28O8/c1-12-16(24)9-14(4-3-13-5-7-15(28-2)8-6-13)10-17(12)29-22-21(27)20(26)19(25)18(11-23)30-22/h5-10,18-27H,3-4,11H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1 |
| Smiles | CC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCC3=CC=C(C=C3)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Asclepias Tuberosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Merremia Tuberosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Nephrolepis Tuberosa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Oxalis Tuberosa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
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FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all