Colletopeptide D
| Internal ID | 5149a864-1dbf-4c3d-b7d6-97cec1eec958 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,9R,10R,12R)-6-benzyl-3-[(2S)-butan-2-yl]-10-hydroxy-12-[(6R)-6-hydroxyheptyl]-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46N2O6/c1-6-19(2)26-29(36)37-23(16-12-7-9-13-20(3)32)18-25(33)21(4)27(34)30-24(28(35)31(26)5)17-22-14-10-8-11-15-22/h8,10-11,14-15,19-21,23-26,32-33H,6-7,9,12-13,16-18H2,1-5H3,(H,30,34)/t19-,20+,21+,23+,24+,25+,26-/m0/s1 |
| InChI Key | FYFLUENRPAAKQH-PFDGYMCOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46N2O6 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.33558719 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| (3S,6R,9R,10R,12R)-6-benzyl-3-[(2S)-butan-2-yl]-10-hydroxy-12-[(6R)-6-hydroxyheptyl]-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione |
| (3S,6R,9R,10R,12R)-6-benzyl-3-((2S)-butan-2-yl)-10-hydroxy-12-((6R)-6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione |
| RefChem:127480 |
| CHEBI:223996 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6763 | 67.63% |
| Caco-2 | - | 0.7197 | 71.97% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4666 | 46.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8765 | 87.65% |
| OATP1B3 inhibitior | + | 0.8723 | 87.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8140 | 81.40% |
| BSEP inhibitior | + | 0.6013 | 60.13% |
| P-glycoprotein inhibitior | + | 0.7552 | 75.52% |
| P-glycoprotein substrate | + | 0.8122 | 81.22% |
| CYP3A4 substrate | + | 0.6720 | 67.20% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8162 | 81.62% |
| CYP3A4 inhibition | + | 0.8024 | 80.24% |
| CYP2C9 inhibition | - | 0.8837 | 88.37% |
| CYP2C19 inhibition | - | 0.8455 | 84.55% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.9069 | 90.69% |
| CYP2C8 inhibition | - | 0.6338 | 63.38% |
| CYP inhibitory promiscuity | - | 0.9019 | 90.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6580 | 65.80% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9732 | 97.32% |
| Skin irritation | - | 0.7940 | 79.40% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.7460 | 74.60% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7419 | 74.19% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.8943 | 89.43% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7695 | 76.95% |
| Acute Oral Toxicity (c) | III | 0.6385 | 63.85% |
| Estrogen receptor binding | + | 0.6196 | 61.96% |
| Androgen receptor binding | + | 0.5528 | 55.28% |
| Thyroid receptor binding | - | 0.5755 | 57.55% |
| Glucocorticoid receptor binding | + | 0.6633 | 66.33% |
| Aromatase binding | - | 0.5453 | 54.53% |
| PPAR gamma | + | 0.5663 | 56.63% |
| Honey bee toxicity | - | 0.8324 | 83.24% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7995 | 79.95% |
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 | 99.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.54% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.91% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.70% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.48% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.21% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.19% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.94% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.32% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.32% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.18% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.93% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.70% | 96.47% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.57% | 93.99% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.10% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.80% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.62% | 93.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.68% | 98.57% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.90% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.28% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.26% | 96.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.24% | 93.56% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.78% | 95.48% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.62% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.21% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720960 |
| LOTUS | LTS0269719 |
| wikiData | Q105004449 |