2-demethylcyclopiamide E
| Internal ID | 40c7bbcb-d1f0-4328-af61-03880eaa4c25 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione |
| SMILES (Canonical) | CC1=CC(=O)N2C(=N1)C3=C(C2(C)C)C=C4C=CC=C5C4=C3C(=O)N5 |
| SMILES (Isomeric) | CC1=CC(=O)N2C(=N1)C3=C(C2(C)C)C=C4C=CC=C5C4=C3C(=O)N5 |
| InChI | InChI=1S/C19H15N3O2/c1-9-7-13(23)22-17(20-9)15-11(19(22,2)3)8-10-5-4-6-12-14(10)16(15)18(24)21-12/h4-8H,1-3H3,(H,21,24) |
| InChI Key | UVGGYMKLNRBJOI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H15N3O2 |
| Molecular Weight | 317.30 g/mol |
| Exact Mass | 317.116426730 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 5,9,9-trimethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione |
| 5,9,9-trimethyl-4,8,17-triazapentacyclo(10.6.1.02,10.03,8.016,19)nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione |
| RefChem:86696 |
| CHEMBL4079207 |
| CHEBI:206755 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.7343 | 73.43% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6585 | 65.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8135 | 81.35% |
| BSEP inhibitior | + | 0.6823 | 68.23% |
| P-glycoprotein inhibitior | - | 0.7943 | 79.43% |
| P-glycoprotein substrate | - | 0.7984 | 79.84% |
| CYP3A4 substrate | + | 0.6078 | 60.78% |
| CYP2C9 substrate | - | 0.5896 | 58.96% |
| CYP2D6 substrate | - | 0.8984 | 89.84% |
| CYP3A4 inhibition | - | 0.8262 | 82.62% |
| CYP2C9 inhibition | + | 0.5374 | 53.74% |
| CYP2C19 inhibition | - | 0.8012 | 80.12% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | + | 0.7734 | 77.34% |
| CYP2C8 inhibition | - | 0.7128 | 71.28% |
| CYP inhibitory promiscuity | - | 0.6651 | 66.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4989 | 49.89% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9543 | 95.43% |
| Skin irritation | - | 0.8524 | 85.24% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6462 | 64.62% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9009 | 90.09% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5590 | 55.90% |
| Acute Oral Toxicity (c) | II | 0.5933 | 59.33% |
| Estrogen receptor binding | + | 0.8370 | 83.70% |
| Androgen receptor binding | + | 0.7490 | 74.90% |
| Thyroid receptor binding | + | 0.7509 | 75.09% |
| Glucocorticoid receptor binding | + | 0.8277 | 82.77% |
| Aromatase binding | + | 0.6708 | 67.08% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7204 | 72.04% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.91% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.41% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.58% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.86% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.70% | 94.00% |
| CHEMBL240 | Q12809 | HERG | 90.70% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.32% | 94.45% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 90.28% | 95.70% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.21% | 92.97% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.74% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.03% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.10% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.29% | 93.40% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.95% | 96.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.73% | 100.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.44% | 95.51% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 84.31% | 84.17% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.71% | 96.39% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.63% | 85.14% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 81.39% | 96.42% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.45% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137206669 |
| LOTUS | LTS0032984 |
| wikiData | Q104198980 |