Woorenoside Ii
PubChem CID: 10326334
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| Compound Synonyms | Woorenoside II, ((2R,3S)-7-methoxy-5-((E)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyprop-1-enyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl)methyl acetate, [(2R,3S)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate, CHEMBL453722, 166990-15-4 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C30H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIFCIVGCLRSBBD-DSLKXWCTSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.944 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.57 |
| Compound Name | Woorenoside Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 606.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6992618279069793 |
| Inchi | InChI=1S/C30H38O13/c1-15(32)41-14-19-18-9-16(7-6-8-40-30-26(35)25(34)24(33)23(13-31)42-30)10-20(36-2)28(18)43-27(19)17-11-21(37-3)29(39-5)22(12-17)38-4/h6-7,9-12,19,23-27,30-31,33-35H,8,13-14H2,1-5H3/b7-6+/t19-,23-,24-,25+,26-,27+,30-/m1/s1 |
| Smiles | CC(=O)OC[C@H]1[C@@H](OC2=C1C=C(C=C2OC)/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)OC)OC |
| 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