Carriebowmide
| Internal ID | e881b87d-e324-4bb9-b295-2976b6ac4ded |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R,5R,8S,11S,14S,17S,20R,21R)-5,11-dibenzyl-4,13,17,21-tetramethyl-14-(2-methylpropyl)-8-(2-methylsulfinylethyl)-2-propan-2-yl-20-propyl-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H68N6O9S/c1-11-18-34-30(6)46(59)61-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-62(10)60)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)/t30-,31+,34-,35+,36+,37+,38-,39-,62?/m1/s1 |
| InChI Key | BWWQJPMOEXIEGF-AIOXIWPNSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C46H68N6O9S |
| Molecular Weight | 881.10 g/mol |
| Exact Mass | 880.47684894 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| DTXSID501046797 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6471 | 64.71% |
| Caco-2 | - | 0.8532 | 85.32% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6008 | 60.08% |
| OATP2B1 inhibitior | - | 0.5627 | 56.27% |
| OATP1B1 inhibitior | + | 0.8065 | 80.65% |
| OATP1B3 inhibitior | + | 0.9198 | 91.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9568 | 95.68% |
| P-glycoprotein inhibitior | + | 0.7870 | 78.70% |
| P-glycoprotein substrate | + | 0.8475 | 84.75% |
| CYP3A4 substrate | + | 0.6760 | 67.60% |
| CYP2C9 substrate | - | 0.5975 | 59.75% |
| CYP2D6 substrate | - | 0.8470 | 84.70% |
| CYP3A4 inhibition | + | 0.5527 | 55.27% |
| CYP2C9 inhibition | - | 0.7736 | 77.36% |
| CYP2C19 inhibition | - | 0.7966 | 79.66% |
| CYP2D6 inhibition | - | 0.8641 | 86.41% |
| CYP1A2 inhibition | - | 0.8201 | 82.01% |
| CYP2C8 inhibition | + | 0.5749 | 57.49% |
| CYP inhibitory promiscuity | - | 0.9689 | 96.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6055 | 60.55% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9148 | 91.48% |
| Skin irritation | - | 0.7737 | 77.37% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6716 | 67.16% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5464 | 54.64% |
| skin sensitisation | - | 0.8514 | 85.14% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7654 | 76.54% |
| Acute Oral Toxicity (c) | III | 0.6405 | 64.05% |
| Estrogen receptor binding | + | 0.8096 | 80.96% |
| Androgen receptor binding | + | 0.7175 | 71.75% |
| Thyroid receptor binding | + | 0.6354 | 63.54% |
| Glucocorticoid receptor binding | + | 0.7376 | 73.76% |
| Aromatase binding | + | 0.5715 | 57.15% |
| PPAR gamma | + | 0.7898 | 78.98% |
| Honey bee toxicity | - | 0.7498 | 74.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9220 | 92.20% |
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 | 99.53% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 95.96% | 98.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.15% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.62% | 97.64% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.69% | 91.76% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.99% | 85.94% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.26% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.21% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.51% | 86.33% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.29% | 96.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.48% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.15% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.06% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25180706 |
| LOTUS | LTS0057415 |
| wikiData | Q77310772 |