Octacosamicin B
| Internal ID | 762f08ce-9216-43e9-b0a0-869cef525e38 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-[[(12E,14E,20E,22E)-28-[carbamimidoyl(hydroxy)amino]-2,3,5,7-tetrahydroxy-8-methyl-19-oxooctacosa-12,14,20,22-tetraenoyl]amino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54N4O9/c1-24(27(39)21-26(38)22-28(40)30(43)31(44)35-23-29(41)42)17-13-9-5-2-3-6-10-14-18-25(37)19-15-11-7-4-8-12-16-20-36(45)32(33)34/h2-3,5-7,11,15,19,24,26-28,30,38-40,43,45H,4,8-10,12-14,16-18,20-23H2,1H3,(H3,33,34)(H,35,44)(H,41,42)/b5-2+,6-3+,11-7+,19-15+ |
| InChI Key | YRBWJHGUKBSDDE-RLZHPBLRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H54N4O9 |
| Molecular Weight | 638.80 g/mol |
| Exact Mass | 638.38907931 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 26 |
| 122005-24-7 |
| 2-[[(12E,14E,20E,22E)-28-[carbamimidoyl(hydroxy)amino]-2,3,5,7-tetrahydroxy-8-methyl-19-oxooctacosa-12,14,20,22-tetraenoyl]amino]acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7044 | 70.44% |
| Caco-2 | - | 0.8678 | 86.78% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6559 | 65.59% |
| OATP2B1 inhibitior | - | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.8663 | 86.63% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6588 | 65.88% |
| BSEP inhibitior | + | 0.9040 | 90.40% |
| P-glycoprotein inhibitior | + | 0.6829 | 68.29% |
| P-glycoprotein substrate | + | 0.6873 | 68.73% |
| CYP3A4 substrate | + | 0.6418 | 64.18% |
| CYP2C9 substrate | - | 0.5983 | 59.83% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.7519 | 75.19% |
| CYP2C9 inhibition | - | 0.7759 | 77.59% |
| CYP2C19 inhibition | - | 0.7314 | 73.14% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | - | 0.7970 | 79.70% |
| CYP2C8 inhibition | - | 0.6783 | 67.83% |
| CYP inhibitory promiscuity | - | 0.9664 | 96.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4905 | 49.05% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.7573 | 75.73% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4407 | 44.07% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5270 | 52.70% |
| skin sensitisation | - | 0.8223 | 82.23% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8987 | 89.87% |
| Acute Oral Toxicity (c) | III | 0.5926 | 59.26% |
| Estrogen receptor binding | + | 0.7466 | 74.66% |
| Androgen receptor binding | + | 0.5802 | 58.02% |
| Thyroid receptor binding | - | 0.5210 | 52.10% |
| Glucocorticoid receptor binding | + | 0.6083 | 60.83% |
| Aromatase binding | + | 0.5566 | 55.66% |
| PPAR gamma | + | 0.5731 | 57.31% |
| Honey bee toxicity | - | 0.8654 | 86.54% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6390 | 63.90% |
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 | 99.82% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.70% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.12% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.79% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.07% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.16% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.20% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.69% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.16% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.98% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.57% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.51% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.38% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.39% | 94.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.74% | 90.20% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 85.08% | 97.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.93% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.60% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.54% | 94.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.67% | 96.67% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.47% | 96.03% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.42% | 93.18% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.19% | 92.32% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.77% | 92.29% |
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 | 6444218 |
| LOTUS | LTS0233656 |
| wikiData | Q105352717 |