9-Deacetoxyfumigaclavine C
| Internal ID | 58ae5803-0957-47c8-806e-e0c9ba1772d9 |
| Taxonomy | Alkaloids and derivatives > Ergoline and derivatives > Clavines and derivatives |
| IUPAC Name | (6aR,9R,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline |
| SMILES (Canonical) | CC1CC2C(CC3=C(NC4=CC=CC2=C34)C(C)(C)C=C)N(C1)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@@H](CC3=C(NC4=CC=CC2=C34)C(C)(C)C=C)N(C1)C |
| InChI | InChI=1S/C21H28N2/c1-6-21(3,4)20-16-11-18-15(10-13(2)12-23(18)5)14-8-7-9-17(22-20)19(14)16/h6-9,13,15,18,22H,1,10-12H2,2-5H3/t13-,15-,18-/m1/s1 |
| InChI Key | GXEMWNLJOIOIIM-DDUZABMNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28N2 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.225248902 g/mol |
| Topological Polar Surface Area (TPSA) | 19.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:65724 |
| (8beta)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergoline |
| CHEMBL561363 |
| Q15964534 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9740 | 97.40% |
| Caco-2 | + | 0.7718 | 77.18% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4325 | 43.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7031 | 70.31% |
| P-glycoprotein inhibitior | - | 0.8326 | 83.26% |
| P-glycoprotein substrate | + | 0.5891 | 58.91% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | + | 0.6071 | 60.71% |
| CYP3A4 inhibition | - | 0.5092 | 50.92% |
| CYP2C9 inhibition | - | 0.8603 | 86.03% |
| CYP2C19 inhibition | - | 0.8034 | 80.34% |
| CYP2D6 inhibition | - | 0.6016 | 60.16% |
| CYP1A2 inhibition | - | 0.5276 | 52.76% |
| CYP2C8 inhibition | - | 0.5944 | 59.44% |
| CYP inhibitory promiscuity | - | 0.7390 | 73.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6886 | 68.86% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9896 | 98.96% |
| Skin irritation | - | 0.7305 | 73.05% |
| Skin corrosion | - | 0.8648 | 86.48% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8198 | 81.98% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5835 | 58.35% |
| skin sensitisation | - | 0.8210 | 82.10% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6898 | 68.98% |
| Acute Oral Toxicity (c) | III | 0.5526 | 55.26% |
| Estrogen receptor binding | + | 0.7732 | 77.32% |
| Androgen receptor binding | + | 0.5907 | 59.07% |
| Thyroid receptor binding | + | 0.6434 | 64.34% |
| Glucocorticoid receptor binding | - | 0.5232 | 52.32% |
| Aromatase binding | + | 0.6763 | 67.63% |
| PPAR gamma | - | 0.5935 | 59.35% |
| Honey bee toxicity | - | 0.7971 | 79.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.75% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.21% | 93.40% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.01% | 97.05% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.76% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.66% | 93.99% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.76% | 95.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.54% | 93.56% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 88.56% | 83.14% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 88.54% | 96.42% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.41% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.18% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.13% | 97.31% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.43% | 93.31% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 84.19% | 95.71% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 83.78% | 81.88% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.41% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 82.87% | 81.29% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.36% | 95.69% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.20% | 95.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.10% | 99.23% |
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.
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| There are no matching plants. |
| PubChem | 42640299 |
| LOTUS | LTS0270526 |
| wikiData | Q15964534 |