Colletopeptide B
| Internal ID | c81c9d48-39c9-4c50-867b-424e3962b572 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,9R,10R,12S)-6-benzyl-10-hydroxy-12-[(2S,7R)-7-hydroxyoctan-2-yl]-4,9-dimethyl-3-(2-methylpropyl)-1-oxa-4,7-diazacyclododecane-2,5,8-trione |
| SMILES (Canonical) | CC1C(CC(OC(=O)C(N(C(=O)C(NC1=O)CC2=CC=CC=C2)C)CC(C)C)C(C)CCCCC(C)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C[C@H](OC(=O)[C@@H](N(C(=O)[C@H](NC1=O)CC2=CC=CC=C2)C)CC(C)C)[C@@H](C)CCCC[C@@H](C)O)O |
| InChI | InChI=1S/C30H48N2O6/c1-19(2)16-25-30(37)38-27(20(3)12-10-11-13-21(4)33)18-26(34)22(5)28(35)31-24(29(36)32(25)6)17-23-14-8-7-9-15-23/h7-9,14-15,19-22,24-27,33-34H,10-13,16-18H2,1-6H3,(H,31,35)/t20-,21+,22+,24+,25-,26+,27-/m0/s1 |
| InChI Key | UZCOJEWMPWMEGB-QAWYXWLYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48N2O6 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.35123726 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| CHEMBL4434856 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6099 | 60.99% |
| Caco-2 | - | 0.7229 | 72.29% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5308 | 53.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.8753 | 87.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8140 | 81.40% |
| BSEP inhibitior | - | 0.4832 | 48.32% |
| P-glycoprotein inhibitior | + | 0.7510 | 75.10% |
| P-glycoprotein substrate | + | 0.8222 | 82.22% |
| CYP3A4 substrate | + | 0.6767 | 67.67% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8162 | 81.62% |
| CYP3A4 inhibition | + | 0.8127 | 81.27% |
| CYP2C9 inhibition | - | 0.8767 | 87.67% |
| CYP2C19 inhibition | - | 0.8232 | 82.32% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.9194 | 91.94% |
| CYP2C8 inhibition | - | 0.7339 | 73.39% |
| CYP inhibitory promiscuity | - | 0.9212 | 92.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | - | 0.7892 | 78.92% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.6532 | 65.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6766 | 67.66% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6975 | 69.75% |
| Acute Oral Toxicity (c) | III | 0.6423 | 64.23% |
| Estrogen receptor binding | + | 0.6529 | 65.29% |
| Androgen receptor binding | + | 0.6616 | 66.16% |
| Thyroid receptor binding | - | 0.5457 | 54.57% |
| Glucocorticoid receptor binding | + | 0.6782 | 67.82% |
| Aromatase binding | + | 0.5231 | 52.31% |
| PPAR gamma | + | 0.6468 | 64.68% |
| Honey bee toxicity | - | 0.8218 | 82.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8014 | 80.14% |
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 | 99.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.03% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.82% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.76% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.86% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.65% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.45% | 90.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.46% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.05% | 86.33% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.60% | 98.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.90% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.61% | 83.82% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.54% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.46% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.10% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.55% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.44% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.43% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.91% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.89% | 82.38% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.81% | 89.67% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.77% | 96.37% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.22% | 99.23% |
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 | 145720958 |
| LOTUS | LTS0028050 |
| wikiData | Q105282110 |