Anchinopeptolide D
| Internal ID | d263fa5d-7a6e-4b43-8ee5-d8c9eefc8590 |
| 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,1-bis[2-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide |
| SMILES (Canonical) | C1=CC(=CC=C1C=CNC(=O)CNC(=O)C2(C(C(C(=O)N2CC(=O)NC=CC3=CC=C(C=C3)O)(CCCN=C(N)N)O)CCN=C(N)N)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1/C=C/NC(=O)CNC(=O)[C@]2([C@@H]([C@](C(=O)N2CC(=O)N/C=C/C3=CC=C(C=C3)O)(CCCN=C(N)N)O)CCN=C(N)N)O)O |
| InChI | InChI=1S/C32H42N10O8/c33-29(34)39-14-1-13-31(49)24(12-17-40-30(35)36)32(50,27(47)41-18-25(45)37-15-10-20-2-6-22(43)7-3-20)42(28(31)48)19-26(46)38-16-11-21-4-8-23(44)9-5-21/h2-11,15-16,24,43-44,49-50H,1,12-14,17-19H2,(H,37,45)(H,38,46)(H,41,47)(H4,33,34,39)(H4,35,36,40)/b15-10+,16-11+/t24-,31+,32+/m1/s1 |
| InChI Key | BBMGZUODZUGTGP-YKYMCWODSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H42N10O8 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.31870834 g/mol |
| Topological Polar Surface Area (TPSA) | 317.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -2.32 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| CHEMBL445234 |
| (2S,3R,4S)-3-[2-(diaminomethylideneamino)ethyl]-4-[3-(diaminomethylideneamino)propyl]-2,4-dihydroxy-N,1-bis[2-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7514 | 75.14% |
| Caco-2 | - | 0.8751 | 87.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6678 | 66.78% |
| OATP2B1 inhibitior | + | 0.5704 | 57.04% |
| OATP1B1 inhibitior | + | 0.8723 | 87.23% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6567 | 65.67% |
| P-glycoprotein inhibitior | + | 0.7665 | 76.65% |
| P-glycoprotein substrate | + | 0.7023 | 70.23% |
| CYP3A4 substrate | + | 0.6504 | 65.04% |
| CYP2C9 substrate | - | 0.8044 | 80.44% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.8077 | 80.77% |
| CYP2C9 inhibition | - | 0.8672 | 86.72% |
| CYP2C19 inhibition | - | 0.8262 | 82.62% |
| CYP2D6 inhibition | - | 0.8723 | 87.23% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | + | 0.6954 | 69.54% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5658 | 56.58% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9141 | 91.41% |
| Skin irritation | - | 0.7469 | 74.69% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5156 | 51.56% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5838 | 58.38% |
| skin sensitisation | - | 0.8340 | 83.40% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5539 | 55.39% |
| Acute Oral Toxicity (c) | III | 0.6164 | 61.64% |
| Estrogen receptor binding | + | 0.7494 | 74.94% |
| Androgen receptor binding | + | 0.7370 | 73.70% |
| Thyroid receptor binding | + | 0.5988 | 59.88% |
| Glucocorticoid receptor binding | + | 0.6501 | 65.01% |
| Aromatase binding | + | 0.6240 | 62.40% |
| PPAR gamma | + | 0.7046 | 70.46% |
| Honey bee toxicity | - | 0.7907 | 79.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6921 | 69.21% |
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 | 99.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.78% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.47% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.90% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.98% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.21% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.69% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.54% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.87% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.31% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.19% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.09% | 96.00% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 81.08% | 83.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.53% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.23% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10484815 |
| LOTUS | LTS0172751 |
| wikiData | Q104922845 |