Woorenoside I
PubChem CID: 10347890
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| Compound Synonyms | Woorenoside I, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-((E)-3-((2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxane-3,4,5-triol, CHEMBL486989, 166990-14-3 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C28H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFZHVYHTUGZLMZ-CDRUZBNESA-N |
| Fcsp3 | 0.5 |
| Logs | -3.285 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.215 |
| Compound Name | Woorenoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 564.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2207208000000014 |
| Inchi | InChI=1S/C28H36O12/c1-34-18-9-14(6-5-7-38-28-24(33)23(32)22(31)21(13-30)39-28)8-16-17(12-29)25(40-26(16)18)15-10-19(35-2)27(37-4)20(11-15)36-3/h5-6,8-11,17,21-25,28-33H,7,12-13H2,1-4H3/b6-5+/t17-,21-,22-,23+,24-,25+,28-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all