Cyclonataminol
PubChem CID: 53316925
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| Compound Synonyms | Cyclonataminol, CHEMBL1651044, CHEBI:70423, (1S,3S,5R,6R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-((1S)-1-(dimethylamino)ethyl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadec-9-ene-5,14-diol, (1S,3S,5R,6R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-ene-5,14-diol, BDBM50335586, Q27138761 |
|---|---|
| Topological Polar Surface Area | 46.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P22303 |
| Iupac Name | (1S,3S,5R,6R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-ene-5,14-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 4.7 |
| Molecular Formula | C28H48N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQPMIGNYSJUHRD-VQKBPVDWSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.526 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.003 |
| Compound Name | Cyclonataminol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.372 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 444.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.372764800000001 |
| Inchi | InChI=1S/C28H48N2O2/c1-17(29(6)7)22-18(31)14-26(5)21-11-10-20-24(2,3)23(30(8)9)19(32)15-28(20)16-27(21,28)13-12-25(22,26)4/h10-11,17-23,31-32H,12-16H2,1-9H3/t17-,18+,19+,20-,21-,22-,23-,25+,26-,27-,28+/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)C[C@H]([C@@H](C5(C)C)N(C)C)O)C)C)O)N(C)C |
| Nring | 5.0 |
| 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