(+)-Buxaminol C
PubChem CID: 10811757
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| Compound Synonyms | (+)-Buxaminol C, Buxaminol C, CHEMBL1651038, CHEBI:70430, BDBM50335593, Q27138768, (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| 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)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 4.7 |
| Molecular Formula | C27H46N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFOMWAWIEKKLJS-KBVVDYDXSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.169 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.727 |
| Compound Name | (+)-Buxaminol C |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.199203600000001 |
| Inchi | InChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h13,15,17,20-24,28,30H,9-12,14,16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/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)NC)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