Styraxlignolide C
PubChem CID: 11398272
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| Compound Synonyms | STYRAXLIGNOLIDE C, (3S,4S)-3-((3-hydroxy-4-methoxyphenyl)methyl)-4-((3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl)oxolan-2-one, (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one, CHEMBL486465, 823214-03-5 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUUIVLXTYGZTRK-ZQJJHTFWSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.495 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.249 |
| Compound Name | Styraxlignolide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.633092200000002 |
| Inchi | InChI=1S/C26H32O11/c1-33-18-5-3-14(9-17(18)28)8-16-15(12-35-25(16)32)7-13-4-6-19(20(10-13)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21-,22-,23+,24-,26-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2[C@@H](COC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all