Daphnezomine K
PubChem CID: 21589089
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| Compound Synonyms | Daphnezomine K, methyl (1R,3R,4R,10S,14S,15R,17R,18S,19R)-17,19-dihydroxy-18-(hydroxymethyl)-14-methyl-12-azahexacyclo(10.6.1.11,4.010,18.015,19.07,20)icos-7(20)-ene-3-carboxylate, methyl (1R,3R,4R,10S,14S,15R,17R,18S,19R)-17,19-dihydroxy-18-(hydroxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate, CHEMBL2062995 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,3R,4R,10S,14S,15R,17R,18S,19R)-17,19-dihydroxy-18-(hydroxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C23H33NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AALIZCQLLBKATA-VGGVDKAASA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.676 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.067 |
| Compound Name | Daphnezomine K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 403.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 403.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.736017800000001 |
| Inchi | InChI=1S/C23H33NO5/c1-12-9-24-10-14-5-3-13-4-6-15-16(20(27)29-2)8-22(19(13)15)21(14,11-25)18(26)7-17(12)23(22,24)28/h12,14-18,25-26,28H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,21-,22-,23-/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@]56[C@]3([C@@H](C[C@H]1[C@@]62O)O)CO)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients