(2R,3R,4S,5R)-2-[[(2S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 11968635
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5R)-2-[[(2S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C25H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXSJJCSJHIDTDE-RMSFYCCPSA-N |
| Fcsp3 | 0.52 |
| Logs | -2.704 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.096 |
| Compound Name | (2R,3R,4S,5R)-2-[[(2S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0129444857142866 |
| Inchi | InChI=1S/C25H32O10/c1-32-20-6-12(3-4-17(20)27)22-15-8-18(28)21(33-2)7-13(15)5-14(9-26)16(22)10-34-25-24(31)23(30)19(29)11-35-25/h3-4,6-8,14,16,19,22-31H,5,9-11H2,1-2H3/t14?,16-,19-,22?,23+,24-,25-/m1/s1 |
| Smiles | COC1=C(C=C2C([C@@H](C(CC2=C1)CO)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients