Kulomo'opunalide 2
| Internal ID | a50555dd-4f31-4834-a773-7115d419a40b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12S,13R,16S,19S)-6,16-bis[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
| SMILES (Canonical) | CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N1C)C(C)C)C(C)CC)C)C(C)C)C)CCCC#C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C)CCCC#C |
| InChI | InChI=1S/C38H62N4O8/c1-13-16-17-20-28-26(10)33(43)39-29(22(4)5)35(45)41(12)31(25(9)15-3)38(48)50-32(23(6)7)36(46)42-21-18-19-27(42)34(44)40(11)30(24(8)14-2)37(47)49-28/h1,22-32H,14-21H2,2-12H3,(H,39,43)/t24-,25-,26-,27-,28+,29-,30-,31-,32-/m0/s1 |
| InChI Key | SQJXSQNFTGGEAI-QLLVAUIFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H62N4O8 |
| Molecular Weight | 702.90 g/mol |
| Exact Mass | 702.45676495 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| SCHEMBL3130629 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5578 | 55.78% |
| Caco-2 | - | 0.8022 | 80.22% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5433 | 54.33% |
| OATP2B1 inhibitior | - | 0.5766 | 57.66% |
| OATP1B1 inhibitior | + | 0.8409 | 84.09% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8501 | 85.01% |
| P-glycoprotein inhibitior | + | 0.7647 | 76.47% |
| P-glycoprotein substrate | + | 0.7806 | 78.06% |
| CYP3A4 substrate | + | 0.6567 | 65.67% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.9291 | 92.91% |
| CYP2C9 inhibition | - | 0.8554 | 85.54% |
| CYP2C19 inhibition | - | 0.8241 | 82.41% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.8468 | 84.68% |
| CYP2C8 inhibition | - | 0.5976 | 59.76% |
| CYP inhibitory promiscuity | - | 0.9740 | 97.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6091 | 60.91% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9107 | 91.07% |
| Skin irritation | - | 0.7955 | 79.55% |
| Skin corrosion | - | 0.9028 | 90.28% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5498 | 54.98% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8801 | 88.01% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6164 | 61.64% |
| Acute Oral Toxicity (c) | III | 0.7169 | 71.69% |
| Estrogen receptor binding | + | 0.7591 | 75.91% |
| Androgen receptor binding | + | 0.6443 | 64.43% |
| Thyroid receptor binding | + | 0.5275 | 52.75% |
| Glucocorticoid receptor binding | + | 0.7059 | 70.59% |
| Aromatase binding | + | 0.6682 | 66.82% |
| PPAR gamma | + | 0.6591 | 65.91% |
| Honey bee toxicity | - | 0.8184 | 81.84% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6571 | 65.71% |
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 | 99.34% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.57% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.22% | 96.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.00% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.33% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.96% | 94.66% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 95.16% | 91.76% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.93% | 99.18% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.58% | 82.38% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.67% | 95.51% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.63% | 92.12% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.03% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.00% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.22% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.17% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.12% | 90.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.86% | 95.92% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.69% | 98.57% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.35% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.42% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.18% | 98.59% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 86.89% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.80% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.30% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.11% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.96% | 96.38% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.92% | 94.50% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.81% | 95.62% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.72% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.03% | 93.03% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.90% | 94.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.66% | 95.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.03% | 95.34% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.49% | 95.36% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.98% | 98.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.63% | 88.56% |
| CHEMBL3691 | Q13822 | Autotaxin | 80.70% | 96.39% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.51% | 97.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.43% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.37% | 100.00% |
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 | 21606929 |
| LOTUS | LTS0072673 |
| wikiData | Q105258023 |