[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate
PubChem CID: 11081062
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| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C20H24O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHFCQBGVSIXPDS-KPHUOKFYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.114 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 440.114 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4444644000000006 |
| Inchi | InChI=1S/C20H24O9S/c1-27-18-6-11(3-4-16(18)22)20-14-8-17(23)19(28-2)7-12(14)5-13(9-21)15(20)10-29-30(24,25)26/h3-4,6-8,13,15,20-23H,5,9-10H2,1-2H3,(H,24,25,26)/t13-,15-,20-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients