Guineamide A
| Internal ID | 8c5712b0-23db-425f-8cb9-6114793af79b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S,5S,8S,11S,14S,15R)-5-benzyl-15-ethyl-2,6,9,11,14-pentamethyl-8-propan-2-yl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H43N5O6S/c1-9-22-18(4)31(41)42-20(6)29(39)36(8)25(17(2)3)30(40)35(7)24(15-21-13-11-10-12-14-21)27(38)32-19(5)28-34-23(16-43-28)26(37)33-22/h10-14,16-20,22,24-25H,9,15H2,1-8H3,(H,32,38)(H,33,37)/t18-,19-,20-,22+,24-,25-/m0/s1 |
| InChI Key | GPTJWGYTFCSLIR-CMDJPLBESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H43N5O6S |
| Molecular Weight | 613.80 g/mol |
| Exact Mass | 613.29340528 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 560082-02-2 |
| CHEMBL510830 |
| SCHEMBL16431650 |
| DTXSID401046051 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7804 | 78.04% |
| Caco-2 | - | 0.7536 | 75.36% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4455 | 44.55% |
| OATP2B1 inhibitior | + | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.8423 | 84.23% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8201 | 82.01% |
| P-glycoprotein inhibitior | + | 0.8412 | 84.12% |
| P-glycoprotein substrate | + | 0.7149 | 71.49% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | - | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | - | 0.7001 | 70.01% |
| CYP2C9 inhibition | - | 0.7664 | 76.64% |
| CYP2C19 inhibition | - | 0.6904 | 69.04% |
| CYP2D6 inhibition | - | 0.8891 | 88.91% |
| CYP1A2 inhibition | - | 0.6872 | 68.72% |
| CYP2C8 inhibition | + | 0.6031 | 60.31% |
| CYP inhibitory promiscuity | - | 0.8332 | 83.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7307 | 73.07% |
| Carcinogenicity (trinary) | Non-required | 0.6290 | 62.90% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.7647 | 76.47% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7896 | 78.96% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8251 | 82.51% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8019 | 80.19% |
| Acute Oral Toxicity (c) | III | 0.5935 | 59.35% |
| Estrogen receptor binding | + | 0.7556 | 75.56% |
| Androgen receptor binding | + | 0.7182 | 71.82% |
| Thyroid receptor binding | + | 0.6597 | 65.97% |
| Glucocorticoid receptor binding | + | 0.7503 | 75.03% |
| Aromatase binding | + | 0.5489 | 54.89% |
| PPAR gamma | + | 0.7197 | 71.97% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8970 | 89.70% |
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 | 99.07% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.63% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.83% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.70% | 93.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.52% | 98.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.10% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.86% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.69% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.83% | 97.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.48% | 94.73% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.78% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.32% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.10% | 98.59% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.07% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.41% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.18% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.11% | 90.17% |
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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| PubChem | 10865023 |
| LOTUS | LTS0043742 |
| wikiData | Q75053356 |