Citrinadin D
| Internal ID | a4eda293-1c6d-451d-8b5a-523ce6ac172f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | [(3R,3'aR,6'S,8'R,9'aR,10'aS)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10'a-hydroxy-1',1',6'-trimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-3,4,6,7,8,9,9a,10-octahydrocyclopenta[b]quinolizine]-8'-yl] (2S)-2-amino-3-methylbutanoate |
| SMILES (Canonical) | CC1CC(CC2N1CC3(CC4(C5=CC=CC(=C5NC4=O)C(=O)C6C(O6)(C)C)C(C3(C2)O)(C)C)NC)OC(=O)C(C(C)C)N |
| SMILES (Isomeric) | C[C@H]1C[C@H](C[C@H]2N1C[C@@]3(C[C@@]4(C5=CC=CC(=C5NC4=O)C(=O)[C@@H]6C(O6)(C)C)C([C@]3(C2)O)(C)C)NC)OC(=O)[C@H](C(C)C)N |
| InChI | InChI=1S/C33H48N4O6/c1-17(2)23(34)27(39)42-20-12-18(3)37-16-31(35-8)15-32(30(6,7)33(31,41)14-19(37)13-20)22-11-9-10-21(24(22)36-28(32)40)25(38)26-29(4,5)43-26/h9-11,17-20,23,26,35,41H,12-16,34H2,1-8H3,(H,36,40)/t18-,19+,20+,23-,26+,31+,32-,33-/m0/s1 |
| InChI Key | JBDQCKJFWOEAKF-HYFDBWGLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H48N4O6 |
| Molecular Weight | 596.80 g/mol |
| Exact Mass | 596.35738526 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.91% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.19% | 83.82% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.05% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.25% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.02% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.81% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.07% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.47% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.40% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.18% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.15% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.24% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.38% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.19% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.91% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.67% | 93.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.30% | 96.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.27% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.60% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.47% | 89.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.66% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.19% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.12% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139586427 |
| LOTUS | LTS0127676 |
| wikiData | Q77506315 |