Neopetrosiamine A
| Internal ID | c526e06a-1554-4dbf-90c2-9285e2c990af |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (6Z,12R,13R,21Z,27R,29R)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-6,21-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h1-4,27-30H,5-26H2/b3-1-,4-2-/t27-,28+,29+,30-/m1/s1 |
| InChI Key | VDKGIMKVQUXITF-MYWASIGGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H52N2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.413049667 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL1258043 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9549 | 95.49% |
| Caco-2 | + | 0.5578 | 55.78% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4338 | 43.38% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9466 | 94.66% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8736 | 87.36% |
| P-glycoprotein inhibitior | - | 0.6146 | 61.46% |
| P-glycoprotein substrate | - | 0.8884 | 88.84% |
| CYP3A4 substrate | + | 0.5585 | 55.85% |
| CYP2C9 substrate | - | 0.8235 | 82.35% |
| CYP2D6 substrate | + | 0.5352 | 53.52% |
| CYP3A4 inhibition | - | 0.9477 | 94.77% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.9517 | 95.17% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | - | 0.7633 | 76.33% |
| CYP2C8 inhibition | - | 0.8552 | 85.52% |
| CYP inhibitory promiscuity | - | 0.6921 | 69.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6275 | 62.75% |
| Eye corrosion | + | 0.9397 | 93.97% |
| Eye irritation | - | 0.5860 | 58.60% |
| Skin irritation | + | 0.8211 | 82.11% |
| Skin corrosion | + | 0.7338 | 73.38% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8615 | 86.15% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8400 | 84.00% |
| Acute Oral Toxicity (c) | III | 0.5085 | 50.85% |
| Estrogen receptor binding | + | 0.6533 | 65.33% |
| Androgen receptor binding | + | 0.5304 | 53.04% |
| Thyroid receptor binding | - | 0.5703 | 57.03% |
| Glucocorticoid receptor binding | - | 0.6271 | 62.71% |
| Aromatase binding | - | 0.6268 | 62.68% |
| PPAR gamma | - | 0.5348 | 53.48% |
| Honey bee toxicity | - | 0.7795 | 77.95% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6437 | 64.37% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.60% | 89.76% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 95.31% | 97.98% |
| CHEMBL238 | Q01959 | Dopamine transporter | 94.95% | 95.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.19% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 93.47% | 94.78% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.45% | 99.18% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 89.27% | 96.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.39% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.15% | 97.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.36% | 88.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.47% | 98.95% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 84.25% | 98.77% |
| CHEMBL2094108 | P49354 | Protein farnesyltransferase | 84.24% | 97.92% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 82.99% | 95.52% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.73% | 96.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.36% | 97.64% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 81.31% | 95.61% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 80.93% | 96.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.54% | 92.94% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 80.54% | 83.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49765082 |
| LOTUS | LTS0013143 |
| wikiData | Q105284221 |