Endiandrin A
PubChem CID: 16756780
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| Compound Synonyms | ENDIANDRIN A, CHEMBL228274, 4-[(1R,2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenol, 4-((1R,2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl)-2-methoxyphenol, BDBM50216277, 4,4''-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-diyl)bis(2-methoxyphenol), 8-beta,8''-alpha-dimethyl-7-alpha,7''-beta-bis(3-methoxy-4-hydroxy-phenyl)cyclobutane, 946065-33-4 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P04150, Q9Y2D0, P35218, P00918, P00915, P96878, P9WPJ7, Q5AJ71, Q3I4V7 |
| Iupac Name | 4-[(1R,2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Target Id | NPT249, NPT947, NPT233 |
| Xlogp | 4.3 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QDBUCXMBHJMGCN-HIGYNYDNSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.966 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.143 |
| Compound Name | Endiandrin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7037296 |
| Inchi | InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Endiandra Anthropophagorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Endiandra Xanthocarpa (Plant) Rel Props:Reference: