Porpoisamide B
| Internal ID | 1c77c29c-a7aa-4253-8547-e660a73f3767 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H50N4O6/c1-7-9-11-17-25-22(4)33(42)43-28(21(3)8-2)32(41)37-19-14-18-26(37)31(40)36(6)27(20-24-15-12-10-13-16-24)30(39)34-23(5)29(38)35-25/h10,12-13,15-16,21-23,25-28H,7-9,11,14,17-20H2,1-6H3,(H,34,39)(H,35,38)/t21-,22+,23-,25+,26-,27+,28-/m0/s1 |
| InChI Key | JLTRPFNFKJZRBM-RQOKZZPKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H50N4O6 |
| Molecular Weight | 598.80 g/mol |
| Exact Mass | 598.37303533 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| (3S,6R,7R,10S,13R,16S)-13-benzyl-3-[(2S)-butan-2-yl]-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone |
| (3R,6S,9R,10R,13S,18aS)-3-benzyl-13-((S)-sec-butyl)-2,6,10-trimethyl-9-pentyldecahydro-1H-pyrrolo(1,2-d)(1)oxa(4,7,10,13)tetraazacyclohexadecine-1,4,7,11,14(8H,13H)-pentaone |
| (3R,6S,9R,10R,13S,18aS)-3-benzyl-13-((S)-sec-butyl)-2,6,10-trimethyl-9-pentyldecahydro-1H-pyrrolo[1,2-d][1]oxa[4,7,10,13]tetraazacyclohexadecine-1,4,7,11,14(8H,13H)-pentaone |
| (3S,6R,7R,10S,13R,16S)-13-benzyl-3-((2S)-butan-2-yl)-6,10,14-trimethyl-7-pentyl-4-oxa-1,8,11,14-tetrazabicyclo(14.3.0)nonadecane-2,5,9,12,15-pentone |
| RefChem:175306 |
| CHEMBL1915491 |
| CHEBI:200126 |
| DTXSID801335599 |
| (3R,6S,9R,10R,13S,18aS)-3-Benzyl-13-[(2S)-butan-2-yl]-2,6,10-trimethyl-9-pentyldecahydro-1H-pyrrolo[1,2-d][1,4,7,10,13]oxatetraazacyclohexadecine-1,4,7,11,14(8H,13H)-pentone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5869 | 58.69% |
| Caco-2 | - | 0.7393 | 73.93% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5073 | 50.73% |
| OATP2B1 inhibitior | - | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.8030 | 80.30% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8794 | 87.94% |
| BSEP inhibitior | + | 0.8744 | 87.44% |
| P-glycoprotein inhibitior | + | 0.8496 | 84.96% |
| P-glycoprotein substrate | + | 0.8395 | 83.95% |
| CYP3A4 substrate | + | 0.6778 | 67.78% |
| CYP2C9 substrate | - | 0.5779 | 57.79% |
| CYP2D6 substrate | - | 0.8150 | 81.50% |
| CYP3A4 inhibition | - | 0.7363 | 73.63% |
| CYP2C9 inhibition | - | 0.8374 | 83.74% |
| CYP2C19 inhibition | - | 0.8499 | 84.99% |
| CYP2D6 inhibition | - | 0.8904 | 89.04% |
| CYP1A2 inhibition | - | 0.8719 | 87.19% |
| CYP2C8 inhibition | + | 0.5445 | 54.45% |
| CYP inhibitory promiscuity | - | 0.9532 | 95.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6631 | 66.31% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9536 | 95.36% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6919 | 69.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7325 | 73.25% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8902 | 89.02% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6236 | 62.36% |
| Acute Oral Toxicity (c) | III | 0.6882 | 68.82% |
| Estrogen receptor binding | + | 0.6904 | 69.04% |
| Androgen receptor binding | + | 0.7006 | 70.06% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7091 | 70.91% |
| Aromatase binding | + | 0.5560 | 55.60% |
| PPAR gamma | + | 0.7521 | 75.21% |
| Honey bee toxicity | - | 0.8707 | 87.07% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6450 | 64.50% |
| Fish aquatic toxicity | + | 0.8888 | 88.88% |
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 | 99.87% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.29% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.14% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.61% | 85.94% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.56% | 97.64% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 93.32% | 91.76% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.78% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.31% | 82.38% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.31% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.02% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.84% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.52% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.57% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.20% | 99.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.58% | 93.03% |
| CHEMBL240 | Q12809 | HERG | 85.36% | 89.76% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.77% | 98.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.76% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.71% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.29% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.48% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.26% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.33% | 95.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.43% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.41% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57392123 |
| LOTUS | LTS0146172 |
| wikiData | Q75069341 |