Anchinopeptolide B
| Internal ID | 5616cfb2-a41b-4f65-ad33-80a3bd2f1e82 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S,3R,4S)-3-[2-(diaminomethylideneamino)ethyl]-4-[3-(diaminomethylideneamino)propyl]-2,4-dihydroxy-N-[2-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2-oxoethyl]-1-[(2S)-1-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H44N10O8/c1-20(27(47)39-17-12-22-5-9-24(45)10-6-22)43-29(49)32(50,14-2-15-40-30(34)35)25(13-18-41-31(36)37)33(43,51)28(48)42-19-26(46)38-16-11-21-3-7-23(44)8-4-21/h3-12,16-17,20,25,44-45,50-51H,2,13-15,18-19H2,1H3,(H,38,46)(H,39,47)(H,42,48)(H4,34,35,40)(H4,36,37,41)/b16-11+,17-12+/t20-,25+,32-,33-/m0/s1 |
| InChI Key | UWVIWDAQDJDWOC-FWUIFEAPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H44N10O8 |
| Molecular Weight | 708.80 g/mol |
| Exact Mass | 708.33435840 g/mol |
| Topological Polar Surface Area (TPSA) | 317.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -1.93 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| CHEMBL508317 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7506 | 75.06% |
| Caco-2 | - | 0.8688 | 86.88% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6776 | 67.76% |
| OATP2B1 inhibitior | + | 0.7095 | 70.95% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7569 | 75.69% |
| P-glycoprotein inhibitior | + | 0.7541 | 75.41% |
| P-glycoprotein substrate | + | 0.7411 | 74.11% |
| CYP3A4 substrate | + | 0.6611 | 66.11% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8431 | 84.31% |
| CYP3A4 inhibition | - | 0.8083 | 80.83% |
| CYP2C9 inhibition | - | 0.8589 | 85.89% |
| CYP2C19 inhibition | - | 0.8128 | 81.28% |
| CYP2D6 inhibition | - | 0.8774 | 87.74% |
| CYP1A2 inhibition | - | 0.8817 | 88.17% |
| CYP2C8 inhibition | + | 0.6169 | 61.69% |
| CYP inhibitory promiscuity | - | 0.9586 | 95.86% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5693 | 56.93% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9163 | 91.63% |
| Skin irritation | - | 0.7534 | 75.34% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4352 | 43.52% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6162 | 61.62% |
| skin sensitisation | - | 0.8371 | 83.71% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6585 | 65.85% |
| Acute Oral Toxicity (c) | III | 0.6231 | 62.31% |
| Estrogen receptor binding | + | 0.7606 | 76.06% |
| Androgen receptor binding | + | 0.7694 | 76.94% |
| Thyroid receptor binding | + | 0.6080 | 60.80% |
| Glucocorticoid receptor binding | + | 0.6583 | 65.83% |
| Aromatase binding | + | 0.6333 | 63.33% |
| PPAR gamma | + | 0.7128 | 71.28% |
| Honey bee toxicity | - | 0.7939 | 79.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7091 | 70.91% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.81% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.67% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.99% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.33% | 92.88% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.71% | 85.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.39% | 99.17% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.18% | 89.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.85% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.40% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.32% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.31% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.23% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.83% | 85.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.29% | 98.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.13% | 99.35% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.13% | 89.67% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.94% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.94% | 97.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.59% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.04% | 83.82% |
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 | 10032723 |
| LOTUS | LTS0240815 |
| wikiData | Q105280570 |