Woorenoside V
PubChem CID: 10031791
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| Compound Synonyms | Woorenoside V, ((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-((E)-3-((2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoxy)oxan-2-yl)methyl 4-hydroxy-2-methylidenebutanoate, ((2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-(((2E)-3-((2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-yl)oxy)oxan-2-yl)methyl 4-hydroxy-2-methylidenebutanoic acid, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate, [(2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-{[(2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoic acid, CHEMBL453226, 166990-18-7 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C31H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCLYFWVPMVZSTR-DYDLCFMWSA-N |
| Fcsp3 | 0.4516129032258064 |
| Logs | -3.786 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.038 |
| Compound Name | Woorenoside V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 618.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.274636581818185 |
| Inchi | InChI=1S/C31H38O13/c1-16(8-9-32)30(38)42-15-24-25(35)26(36)27(37)31(43-24)41-10-4-5-17-11-19-20(14-33)28(44-29(19)23(12-17)40-3)18-6-7-21(34)22(13-18)39-2/h4-7,11-13,20,24-28,31-37H,1,8-10,14-15H2,2-3H3/b5-4+/t20-,24-,25-,26+,27-,28+,31-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C(=C)CCO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Saponaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Androsace Septentrionalis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Trojanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Calocephalus Knappii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cussonia Racemosa (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Fortissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Theobroma Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all