Cyclobuxophylline K
PubChem CID: 50908834
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| Compound Synonyms | Cyclobuxophylline K, CHEMBL1651048, CHEBI:70429, (1S,3R,6S,8R,11S,12S,15E,16S)-6-(dimethylamino)-15-ethylidene-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadecan-14-one, (1S,3R,6S,8R,11S,12S,15E,16S)-6-(dimethylamino)-15-ethylidene-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one, BDBM50335592, Q27138767 |
|---|---|
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P22303 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15E,16S)-6-(dimethylamino)-15-ethylidene-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob | 1.0 |
| Target Id | NPT204 |
| Xlogp | 6.4 |
| Molecular Formula | C26H41NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHRXHLXZXPRKOE-WSYJSIOHSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -4.969 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.02 |
| Compound Name | Cyclobuxophylline K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 383.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.319 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 383.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.171844000000001 |
| Inchi | InChI=1S/C26H41NO/c1-8-17-18(28)15-24(5)20-10-9-19-22(2,3)21(27(6)7)11-12-25(19)16-26(20,25)14-13-23(17,24)4/h8,19-21H,9-16H2,1-7H3/b17-8-/t19-,20-,21-,23+,24-,25+,26-/m0/s1 |
| Smiles | C/C=C\1/C(=O)C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)N(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Natalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Buxus Papillosa (Plant) Rel Props:Source_db:npass_chem_all