Isolariciresinol 4-O-
PubChem CID: 102214388
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isolariciresinol 4-O-, A-D-glucopyranoside, 1203681-41-7 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C26H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPNOLYSPSWWYGO-QBCFYRCNSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.659 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.2 |
| Compound Name | Isolariciresinol 4-O-, A-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9429914000000017 |
| Inchi | InChI=1S/C26H34O11/c1-34-18-6-12(3-4-17(18)30)22-15-8-20(36-26-25(33)24(32)23(31)21(11-29)37-26)19(35-2)7-13(15)5-14(9-27)16(22)10-28/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21+,22-,23+,24-,25+,26+/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Serbicus (Plant) Rel Props:Source_db:cmaup_ingredients