Endolide A
| Internal ID | e94d65e4-a514-45cf-93f4-1de8114733b3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S,9S,12S)-6,12-bis(furan-3-ylmethyl)-1,7-dimethyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CC(C)CC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N1)CC2=COC=C2)C)C(C)C)CC3=COC=C3)C |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC2=COC=C2)C)C(C)C)CC3=COC=C3)C |
| InChI | InChI=1S/C27H38N4O6/c1-16(2)11-20-26(34)30(5)22(13-19-8-10-37-15-19)25(33)29-23(17(3)4)27(35)31(6)21(24(32)28-20)12-18-7-9-36-14-18/h7-10,14-17,20-23H,11-13H2,1-6H3,(H,28,32)(H,29,33)/t20-,21-,22-,23-/m0/s1 |
| InChI Key | AAXRHGMEDOIXIE-MLCQCVOFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C27H38N4O6 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.27913494 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| CHEMBL4578103 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | - | 0.6260 | 62.60% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4074 | 40.74% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8103 | 81.03% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.7868 | 78.68% |
| OCT2 inhibitior | - | 0.8568 | 85.68% |
| BSEP inhibitior | + | 0.7135 | 71.35% |
| P-glycoprotein inhibitior | + | 0.7683 | 76.83% |
| P-glycoprotein substrate | + | 0.6571 | 65.71% |
| CYP3A4 substrate | + | 0.5539 | 55.39% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.8148 | 81.48% |
| CYP2C9 inhibition | - | 0.9133 | 91.33% |
| CYP2C19 inhibition | - | 0.8473 | 84.73% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.8812 | 88.12% |
| CYP2C8 inhibition | - | 0.8265 | 82.65% |
| CYP inhibitory promiscuity | - | 0.9564 | 95.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6488 | 64.88% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | - | 0.7621 | 76.21% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3593 | 35.93% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6534 | 65.34% |
| skin sensitisation | - | 0.8761 | 87.61% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7837 | 78.37% |
| Nephrotoxicity | - | 0.7469 | 74.69% |
| Acute Oral Toxicity (c) | III | 0.6443 | 64.43% |
| Estrogen receptor binding | + | 0.6179 | 61.79% |
| Androgen receptor binding | + | 0.5840 | 58.40% |
| Thyroid receptor binding | - | 0.4878 | 48.78% |
| Glucocorticoid receptor binding | + | 0.6521 | 65.21% |
| Aromatase binding | - | 0.5543 | 55.43% |
| PPAR gamma | + | 0.6561 | 65.61% |
| Honey bee toxicity | - | 0.8943 | 89.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8086 | 80.86% |
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 | 99.22% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.16% | 98.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.84% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.83% | 90.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.61% | 89.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.26% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.15% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.87% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.41% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.12% | 88.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.47% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.64% | 95.93% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.48% | 93.65% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.14% | 90.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.85% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132559160 |
| LOTUS | LTS0106394 |
| wikiData | Q104908433 |