31-Demethylbuxaminol
PubChem CID: 53320877
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| Compound Synonyms | 31-Demethylbuxaminol, CHEMBL1651045, CHEBI:70424, (6S,7R,8S,11R,12S,14R,15S,16R)-6-(dimethylamino)-15-((1S)-1-(dimethylamino)ethyl)-7,12,16-trimethyltetracyclo(9.7.0.03,8.012,16)octadeca-1(18),2-dien-14-ol, (6S,7R,8S,11R,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol, BDBM50335587, Q27138762 |
|---|---|
| Topological Polar Surface Area | 26.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P22303 |
| Iupac Name | (6S,7R,8S,11R,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 4.8 |
| Molecular Formula | C27H46N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDKFZGZVPVIBCE-XZSYSDQVSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.176 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.822 |
| Compound Name | 31-Demethylbuxaminol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.361 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.243303600000001 |
| Inchi | InChI=1S/C27H46N2O/c1-17-21-10-11-22-20(15-19(21)9-12-23(17)29(7)8)13-14-26(3)25(18(2)28(5)6)24(30)16-27(22,26)4/h13,15,17-18,21-25,30H,9-12,14,16H2,1-8H3/t17-,18+,21+,22-,23+,24-,25+,26-,27+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@H]3C(=CC[C@]4([C@]3(C[C@H]([C@@H]4[C@H](C)N(C)C)O)C)C)C=C2CC[C@@H]1N(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