Buxaminol A
PubChem CID: 53324855
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| Compound Synonyms | Buxaminol A, CHEMBL1651046, CHEBI:70425, (6S,8R,11R,12S,14R,15S,16R)-6-(dimethylamino)-15-((1S)-1-(dimethylamino)ethyl)-7,7,12,16-tetramethyltetracyclo(9.7.0.03,8.012,16)octadeca-1(18),2-dien-14-ol, (6S,8R,11R,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol, BDBM50335588, Q27138763 |
|---|---|
| Topological Polar Surface Area | 26.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P22303 |
| Iupac Name | (6S,8R,11R,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 5.2 |
| Molecular Formula | C28H48N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MALAIGCWTXNVKA-DVSVOVCNSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.28 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.894 |
| Compound Name | Buxaminol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.377 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.575971000000001 |
| Inchi | InChI=1S/C28H48N2O/c1-18(29(6)7)25-23(31)17-28(5)22-12-11-21-19(16-20(22)14-15-27(25,28)4)10-13-24(30(8)9)26(21,2)3/h14,16,18,21-25,31H,10-13,15,17H2,1-9H3/t18-,21+,22+,23+,24-,25-,27+,28-/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)O)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Nagarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Buxus Natalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all