4-[5-[[4-(5-Aminopentylamino)-4-oxobutanoyl]-hydroxyamino]pentyl-hydroxyamino]-4-oxobutanoic acid
| Internal ID | ace328dc-15c9-4537-9a2a-e0795aa96c00 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 4-[5-[[4-(5-aminopentylamino)-4-oxobutanoyl]-hydroxyamino]pentyl-hydroxyamino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H34N4O7/c19-11-3-1-4-12-20-15(23)7-8-16(24)21(28)13-5-2-6-14-22(29)17(25)9-10-18(26)27/h28-29H,1-14,19H2,(H,20,23)(H,26,27) |
| InChI Key | WYJBRAYCUYLRLL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H34N4O7 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.24274944 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 17 |
| 4-[5-[[4-(5-aminopentylamino)-4-oxobutanoyl]-hydroxyamino]pentyl-hydroxyamino]-4-oxobutanoic acid |
![2D Structure of 4-[5-[[4-(5-Aminopentylamino)-4-oxobutanoyl]-hydroxyamino]pentyl-hydroxyamino]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bisucaberin-b.jpg "2D Structure of 4-[5-[[4-(5-Aminopentylamino)-4-oxobutanoyl]-hydroxyamino]pentyl-hydroxyamino]-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7846 | 78.46% |
| Caco-2 | - | 0.8652 | 86.52% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6878 | 68.78% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9104 | 91.04% |
| P-glycoprotein inhibitior | - | 0.6492 | 64.92% |
| P-glycoprotein substrate | - | 0.5892 | 58.92% |
| CYP3A4 substrate | + | 0.5088 | 50.88% |
| CYP2C9 substrate | - | 0.6230 | 62.30% |
| CYP2D6 substrate | - | 0.7799 | 77.99% |
| CYP3A4 inhibition | - | 0.7730 | 77.30% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.8557 | 85.57% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | - | 0.9043 | 90.43% |
| CYP2C8 inhibition | - | 0.9454 | 94.54% |
| CYP inhibitory promiscuity | - | 0.9828 | 98.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.4906 | 49.06% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.7166 | 71.66% |
| Skin irritation | - | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6121 | 61.21% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8846 | 88.46% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6043 | 60.43% |
| Acute Oral Toxicity (c) | III | 0.5989 | 59.89% |
| Estrogen receptor binding | + | 0.5942 | 59.42% |
| Androgen receptor binding | - | 0.4904 | 49.04% |
| Thyroid receptor binding | + | 0.5770 | 57.70% |
| Glucocorticoid receptor binding | + | 0.5924 | 59.24% |
| Aromatase binding | + | 0.5215 | 52.15% |
| PPAR gamma | + | 0.6176 | 61.76% |
| Honey bee toxicity | - | 0.9164 | 91.64% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.7399 | 73.99% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.77% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.61% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.84% | 90.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.23% | 90.24% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 91.76% | 92.26% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.74% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.59% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.11% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.06% | 97.21% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.60% | 100.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.00% | 86.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.90% | 93.10% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 82.12% | 95.55% |
| CHEMBL3629 | P68400 | Casein kinase II alpha | 82.11% | 98.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.00% | 100.00% |
| CHEMBL2185 | Q96GD4 | Serine/threonine-protein kinase Aurora-B | 81.21% | 96.80% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.62% | 96.67% |
| CHEMBL4237 | O75582 | Ribosomal protein S6 kinase alpha 5 | 80.60% | 91.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.38% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.18% | 91.19% |
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 | 139586976 |
| LOTUS | LTS0055581 |
| wikiData | Q77518625 |