4-allyl-2-[5-[(2R,3R,5R,6R)-6-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]-3,5-dimethyl-1,4-dioxan-2-yl]-2-hydroxy-phenyl]phenol
PubChem CID: 71580863
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| Compound Synonyms | strebluslignanol F, CHEMBL2346743, 4-allyl-2-[5-[(2R,3R,5R,6R)-6-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]-3,5-dimethyl-1,4-dioxan-2-yl]-2-hydroxy-phenyl]phenol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[2-hydroxy-5-[(2R,3R,5R,6R)-6-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3,5-dimethyl-1,4-dioxan-2-yl]phenyl]-4-prop-2-enylphenol |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C36H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGSCBAFZUOZBIR-XKKCTNAZSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.184 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.268 |
| Compound Name | 4-allyl-2-[5-[(2R,3R,5R,6R)-6-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]-3,5-dimethyl-1,4-dioxan-2-yl]-2-hydroxy-phenyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 564.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.023860742857146 |
| Inchi | InChI=1S/C36H36O6/c1-5-7-23-9-13-31(37)27(17-23)29-19-25(11-15-33(29)39)35-21(3)41-22(4)36(42-35)26-12-16-34(40)30(20-26)28-18-24(8-6-2)10-14-32(28)38/h5-6,9-22,35-40H,1-2,7-8H2,3-4H3/t21-,22-,35+,36+/m1/s1 |
| Smiles | C[C@@H]1[C@H](O[C@@H]([C@H](O1)C)C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CC=C)O)C4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC=C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Streblus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all