Valinoctin B
| Internal ID | 6cf19fec-b0fa-4283-8b3c-0afccf95b8ef |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H28N2O4/c1-5-9(4)6-7-10(15)12(17)13(18)16-11(8(2)3)14(19)20/h8-12,17H,5-7,15H2,1-4H3,(H,16,18)(H,19,20)/t9?,10-,11+,12+/m1/s1 |
| InChI Key | VLUDHYVPNMGNDL-WSWARRKISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H28N2O4 |
| Molecular Weight | 288.38 g/mol |
| Exact Mass | 288.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid |
| CHEMBL510866 |
| SCHEMBL8948123 |
| CHEBI:189195 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5869 | 58.69% |
| Caco-2 | - | 0.8535 | 85.35% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6617 | 66.17% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.9835 | 98.35% |
| P-glycoprotein inhibitior | - | 0.8874 | 88.74% |
| P-glycoprotein substrate | - | 0.6562 | 65.62% |
| CYP3A4 substrate | - | 0.6023 | 60.23% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7647 | 76.47% |
| CYP3A4 inhibition | - | 0.6813 | 68.13% |
| CYP2C9 inhibition | - | 0.8525 | 85.25% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | - | 0.8220 | 82.20% |
| CYP2C8 inhibition | - | 0.9639 | 96.39% |
| CYP inhibitory promiscuity | - | 0.9122 | 91.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6582 | 65.82% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9874 | 98.74% |
| Skin irritation | - | 0.8376 | 83.76% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7773 | 77.73% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5742 | 57.42% |
| skin sensitisation | - | 0.8752 | 87.52% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6061 | 60.61% |
| Acute Oral Toxicity (c) | III | 0.7422 | 74.22% |
| Estrogen receptor binding | + | 0.5692 | 56.92% |
| Androgen receptor binding | - | 0.6688 | 66.88% |
| Thyroid receptor binding | - | 0.5136 | 51.36% |
| Glucocorticoid receptor binding | + | 0.5640 | 56.40% |
| Aromatase binding | - | 0.5788 | 57.88% |
| PPAR gamma | - | 0.7274 | 72.74% |
| Honey bee toxicity | - | 0.9742 | 97.42% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.9600 | 96.00% |
| Fish aquatic toxicity | + | 0.7718 | 77.18% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.75% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.32% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.14% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.61% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.67% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.48% | 99.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 87.15% | 97.06% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.13% | 85.14% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.00% | 97.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.58% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.93% | 89.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.73% | 83.82% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.98% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.99% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.71% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.37% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.27% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.50% | 92.86% |
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 | 11778868 |
| LOTUS | LTS0238949 |
| wikiData | Q77419968 |