(1S,2R)-3-N-(4-acetamidobutyl)-1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N-[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
PubChem CID: 71524310
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2337117 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2R)-3-N-(4-acetamidobutyl)-1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N-[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C34H39N3O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJSJUEUKMKVQLE-JDXGNMNLSA-N |
| Fcsp3 | 0.3235294117647059 |
| Logs | -4.952 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.175 |
| Compound Name | (1S,2R)-3-N-(4-acetamidobutyl)-1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N-[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 633.269 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 633.269 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 633.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4465928173913065 |
| Inchi | InChI=1S/C34H39N3O9/c1-19(38)35-13-4-5-14-36-33(43)24-16-22-18-27(45-2)31(42)32(46-3)29(22)28(21-8-11-25(40)26(41)17-21)30(24)34(44)37-15-12-20-6-9-23(39)10-7-20/h6-11,16-18,28,30,39-42H,4-5,12-15H2,1-3H3,(H,35,38)(H,36,43)(H,37,44)/t28-,30-/m0/s1 |
| Smiles | CC(=O)NCCCCNC(=O)C1=CC2=CC(=C(C(=C2[C@@H]([C@H]1C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)O)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Berberis Lycium (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cirsium Chinense (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Clerodendrum Chinense (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Clinopodium Chinense (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cynanchum Chinense (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Eriosema Chinense (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Lycium Cestroides (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Lycium Europaeum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Lycium Ruthenicum (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Polygonum Chinense (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Ribes Fasciculatum (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Thesium Chinense (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Verbascum Chinense (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Vernonia Chinense (Plant) Rel Props:Reference: