Cyclopiamine D
| Internal ID | ee4a06e4-d137-4a6f-87ae-7cc0f768612b |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | (3R,3'R,7'S,9'S,10R,10'R,12'S)-7,10-dihydroxy-6',6',11,11-tetramethyl-3'-nitrospiro[1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3,5'-11-oxa-1-azatetracyclo[7.4.0.03,7.010,12]tridecane]-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H29N3O7/c1-22(2)15-7-12-19-14(35-19)8-26(12)10-24(15,28(33)34)9-25(22)11-5-6-13(29)16-17(11)27(21(25)32)23(3,4)20(31)18(16)30/h5-6,12,14-15,19-20,29,31H,7-10H2,1-4H3/t12-,14-,15-,19+,20-,24-,25+/m0/s1 |
| InChI Key | KLYYTPVONDZODU-GQJZTWBWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H29N3O7 |
| Molecular Weight | 483.50 g/mol |
| Exact Mass | 483.20055027 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL4277237 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8829 | 88.29% |
| Caco-2 | - | 0.6502 | 65.02% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5706 | 57.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8686 | 86.86% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6324 | 63.24% |
| P-glycoprotein inhibitior | - | 0.5423 | 54.23% |
| P-glycoprotein substrate | + | 0.5999 | 59.99% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 0.7987 | 79.87% |
| CYP2D6 substrate | - | 0.8356 | 83.56% |
| CYP3A4 inhibition | - | 0.7307 | 73.07% |
| CYP2C9 inhibition | - | 0.6293 | 62.93% |
| CYP2C19 inhibition | - | 0.5510 | 55.10% |
| CYP2D6 inhibition | - | 0.8516 | 85.16% |
| CYP1A2 inhibition | - | 0.7797 | 77.97% |
| CYP2C8 inhibition | + | 0.5169 | 51.69% |
| CYP inhibitory promiscuity | - | 0.7132 | 71.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.4335 | 43.35% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | - | 0.7685 | 76.85% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | + | 0.6693 | 66.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6849 | 68.49% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6224 | 62.24% |
| skin sensitisation | - | 0.8285 | 82.85% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6679 | 66.79% |
| Acute Oral Toxicity (c) | III | 0.5936 | 59.36% |
| Estrogen receptor binding | + | 0.7282 | 72.82% |
| Androgen receptor binding | + | 0.7465 | 74.65% |
| Thyroid receptor binding | + | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | + | 0.6812 | 68.12% |
| Aromatase binding | + | 0.7803 | 78.03% |
| PPAR gamma | + | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.7880 | 78.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9408 | 94.08% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.73% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 95.18% | 91.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.25% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.05% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.97% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.86% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.15% | 85.30% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.29% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.65% | 92.88% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.13% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.10% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.79% | 93.99% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.54% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589925 |
| LOTUS | LTS0056449 |
| wikiData | Q105142869 |