Endolide C
| Internal ID | f04b7d16-949a-4ac9-a690-3e0ab8da2d2b |
| 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-dibenzyl-3-(furan-3-ylmethyl)-1,7-dimethyl-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N1)CC2=CC=CC=C2)C)CC3=COC=C3)CC4=CC=CC=C4)C |
| SMILES (Isomeric) | CC(C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC2=CC=CC=C2)C)CC3=COC=C3)CC4=CC=CC=C4)C |
| InChI | InChI=1S/C32H38N4O5/c1-21(2)28-32(40)36(4)26(18-22-11-7-5-8-12-22)29(37)33-25(17-24-15-16-41-20-24)31(39)35(3)27(30(38)34-28)19-23-13-9-6-10-14-23/h5-16,20-21,25-28H,17-19H2,1-4H3,(H,33,37)(H,34,38)/t25-,26-,27-,28-/m0/s1 |
| InChI Key | BZMMOFGWPMHDPL-LJWNLINESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H38N4O5 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.28422033 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9646 | 96.46% |
| Caco-2 | - | 0.5410 | 54.10% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3698 | 36.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8162 | 81.62% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.7868 | 78.68% |
| OCT2 inhibitior | - | 0.7883 | 78.83% |
| BSEP inhibitior | + | 0.9357 | 93.57% |
| P-glycoprotein inhibitior | + | 0.8777 | 87.77% |
| P-glycoprotein substrate | + | 0.5556 | 55.56% |
| CYP3A4 substrate | + | 0.5680 | 56.80% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | + | 0.6404 | 64.04% |
| CYP2C9 inhibition | - | 0.8175 | 81.75% |
| CYP2C19 inhibition | - | 0.6918 | 69.18% |
| CYP2D6 inhibition | - | 0.8790 | 87.90% |
| CYP1A2 inhibition | - | 0.8675 | 86.75% |
| CYP2C8 inhibition | - | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.6757 | 67.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9703 | 97.03% |
| Skin irritation | - | 0.7831 | 78.31% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8692 | 86.92% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6784 | 67.84% |
| skin sensitisation | - | 0.8900 | 89.00% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8587 | 85.87% |
| Nephrotoxicity | - | 0.7455 | 74.55% |
| Acute Oral Toxicity (c) | III | 0.6677 | 66.77% |
| Estrogen receptor binding | + | 0.6256 | 62.56% |
| Androgen receptor binding | + | 0.6237 | 62.37% |
| Thyroid receptor binding | + | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | + | 0.6793 | 67.93% |
| Aromatase binding | - | 0.6597 | 65.97% |
| PPAR gamma | + | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.9091 | 90.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8722 | 87.22% |
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 | 99.36% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.46% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.83% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.53% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.50% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 89.31% | 98.57% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.75% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.52% | 97.64% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.12% | 89.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.24% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.19% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.99% | 89.00% |
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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| There are no matching plants. |
| PubChem | 139589636 |
| LOTUS | LTS0176526 |
| wikiData | Q104950578 |