Didemnidine B
| Internal ID | 0c6354c2-d8bd-4579-aac6-b68cea9295dc |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxoacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23BrN4O2/c18-12-4-5-13-14(11-22-15(13)10-12)16(23)17(24)21-9-3-8-20-7-2-1-6-19/h4-5,10-11,20,22H,1-3,6-9,19H2,(H,21,24) |
| InChI Key | IAMCWSVWBJVYIO-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H23BrN4O2 |
| Molecular Weight | 395.30 g/mol |
| Exact Mass | 394.10044 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| CHEBI:67325 |
| CHEMBL1789813 |
| Q27135782 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.8251 | 82.51% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.3928 | 39.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5998 | 59.98% |
| P-glycoprotein inhibitior | - | 0.6879 | 68.79% |
| P-glycoprotein substrate | + | 0.7162 | 71.62% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6146 | 61.46% |
| CYP2D6 substrate | - | 0.7866 | 78.66% |
| CYP3A4 inhibition | - | 0.6727 | 67.27% |
| CYP2C9 inhibition | - | 0.6961 | 69.61% |
| CYP2C19 inhibition | - | 0.5703 | 57.03% |
| CYP2D6 inhibition | - | 0.7212 | 72.12% |
| CYP1A2 inhibition | + | 0.8096 | 80.96% |
| CYP2C8 inhibition | - | 0.6069 | 60.69% |
| CYP inhibitory promiscuity | + | 0.7844 | 78.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8722 | 87.22% |
| Carcinogenicity (trinary) | Non-required | 0.6046 | 60.46% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9870 | 98.70% |
| Skin irritation | - | 0.7621 | 76.21% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8427 | 84.27% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8637 | 86.37% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9369 | 93.69% |
| Acute Oral Toxicity (c) | III | 0.5953 | 59.53% |
| Estrogen receptor binding | - | 0.4780 | 47.80% |
| Androgen receptor binding | + | 0.7323 | 73.23% |
| Thyroid receptor binding | + | 0.7223 | 72.23% |
| Glucocorticoid receptor binding | + | 0.6567 | 65.67% |
| Aromatase binding | + | 0.7617 | 76.17% |
| PPAR gamma | + | 0.8359 | 83.59% |
| Honey bee toxicity | - | 0.9439 | 94.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.7193 | 71.93% |
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 | 99.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.69% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.55% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.79% | 97.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.99% | 89.62% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 89.98% | 94.01% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.85% | 93.18% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.95% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.94% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.56% | 98.75% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.55% | 91.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.42% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.81% | 99.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.48% | 95.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.42% | 82.86% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.52% | 80.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.30% | 94.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.75% | 95.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.71% | 95.52% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52950926 |
| LOTUS | LTS0039034 |
| wikiData | Q27135782 |