Endolide B
| Internal ID | 1a9ed142-0385-4c93-972c-d40c2fe0fe40 |
| 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)-3,6,12-tris(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=COC=C2)C)CC3=COC=C3)CC4=COC=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=COC=C2)C)CC3=COC=C3)CC4=COC=C4)C |
| InChI | InChI=1S/C28H34N4O7/c1-17(2)24-28(36)32(4)22(12-19-6-9-38-15-19)25(33)29-21(11-18-5-8-37-14-18)27(35)31(3)23(26(34)30-24)13-20-7-10-39-16-20/h5-10,14-17,21-24H,11-13H2,1-4H3,(H,29,33)(H,30,34)/t21-,22-,23-,24-/m0/s1 |
| InChI Key | VEZDPJCGIWZHLV-ZJZGAYNASA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C28H34N4O7 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.24274944 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| CHEMBL4518571 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9378 | 93.78% |
| Caco-2 | - | 0.6205 | 62.05% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.3921 | 39.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8139 | 81.39% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.7868 | 78.68% |
| OCT2 inhibitior | - | 0.8568 | 85.68% |
| BSEP inhibitior | + | 0.8156 | 81.56% |
| P-glycoprotein inhibitior | + | 0.8239 | 82.39% |
| P-glycoprotein substrate | + | 0.5401 | 54.01% |
| CYP3A4 substrate | + | 0.5312 | 53.12% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.7806 | 78.06% |
| CYP2C9 inhibition | - | 0.9175 | 91.75% |
| CYP2C19 inhibition | - | 0.8641 | 86.41% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.8965 | 89.65% |
| CYP2C8 inhibition | - | 0.8784 | 87.84% |
| CYP inhibitory promiscuity | - | 0.9462 | 94.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6490 | 64.90% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9680 | 96.80% |
| Skin irritation | - | 0.7683 | 76.83% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7667 | 76.67% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6659 | 66.59% |
| skin sensitisation | - | 0.8829 | 88.29% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7837 | 78.37% |
| Nephrotoxicity | - | 0.7429 | 74.29% |
| Acute Oral Toxicity (c) | III | 0.6419 | 64.19% |
| Estrogen receptor binding | + | 0.6542 | 65.42% |
| Androgen receptor binding | + | 0.5380 | 53.80% |
| Thyroid receptor binding | + | 0.5254 | 52.54% |
| Glucocorticoid receptor binding | + | 0.6667 | 66.67% |
| Aromatase binding | - | 0.6029 | 60.29% |
| PPAR gamma | + | 0.6980 | 69.80% |
| Honey bee toxicity | - | 0.9104 | 91.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.6826 | 68.26% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1833 | P41595 | Serotonin 2b (5-HT2b) receptor |
770 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.26% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.16% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.04% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.34% | 98.57% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.04% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.14% | 95.93% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.17% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.88% | 88.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.01% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.66% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132559161 |
| LOTUS | LTS0059135 |
| wikiData | Q105284926 |