ircinialactam D
| Internal ID | 498d32f6-b42d-4e38-826e-3a772fbeb095 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (5S,9E,13E)-16-[1-(carboxymethyl)-5-oxo-2H-pyrrol-4-yl]-3-ethoxycarbonyl-2,3-dihydroxy-2,5,9,13-tetramethylhexadeca-9,13-dienoic acid |
| SMILES (Canonical) | CCOC(=O)C(CC(C)CCCC(=CCCC(=CCCC1=CCN(C1=O)CC(=O)O)C)C)(C(C)(C(=O)O)O)O |
| SMILES (Isomeric) | CCOC(=O)C(C[C@@H](C)CCC/C(=C/CC/C(=C/CCC1=CCN(C1=O)CC(=O)O)/C)/C)(C(C)(C(=O)O)O)O |
| InChI | InChI=1S/C29H45NO9/c1-6-39-27(36)29(38,28(5,37)26(34)35)18-22(4)14-8-12-20(2)10-7-11-21(3)13-9-15-23-16-17-30(25(23)33)19-24(31)32/h10,13,16,22,37-38H,6-9,11-12,14-15,17-19H2,1-5H3,(H,31,32)(H,34,35)/b20-10+,21-13+/t22-,28?,29?/m0/s1 |
| InChI Key | SQGYKNDGZPDTBW-YUFZARIUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H45NO9 |
| Molecular Weight | 551.70 g/mol |
| Exact Mass | 551.30943201 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 18 |
| CHEMBL1092619 |
| BDBM50316018 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6808 | 68.08% |
| Caco-2 | - | 0.7736 | 77.36% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6498 | 64.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8725 | 87.25% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9152 | 91.52% |
| P-glycoprotein inhibitior | + | 0.7286 | 72.86% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6745 | 67.45% |
| CYP2C9 substrate | + | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.9064 | 90.64% |
| CYP3A4 inhibition | - | 0.9130 | 91.30% |
| CYP2C9 inhibition | - | 0.8513 | 85.13% |
| CYP2C19 inhibition | - | 0.8179 | 81.79% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.8255 | 82.55% |
| CYP2C8 inhibition | - | 0.5977 | 59.77% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4536 | 45.36% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.7434 | 74.34% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4116 | 41.16% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5660 | 56.60% |
| skin sensitisation | - | 0.8584 | 85.84% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8023 | 80.23% |
| Acute Oral Toxicity (c) | III | 0.5938 | 59.38% |
| Estrogen receptor binding | + | 0.6458 | 64.58% |
| Androgen receptor binding | + | 0.5707 | 57.07% |
| Thyroid receptor binding | - | 0.5107 | 51.07% |
| Glucocorticoid receptor binding | + | 0.6848 | 68.48% |
| Aromatase binding | + | 0.6927 | 69.27% |
| PPAR gamma | - | 0.5468 | 54.68% |
| Honey bee toxicity | - | 0.8025 | 80.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8392 | 83.92% |
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 | 98.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.19% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.85% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.99% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.23% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.67% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.66% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.17% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.81% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.02% | 93.31% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.25% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.70% | 96.47% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.86% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.43% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.23% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.17% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46886222 |
| LOTUS | LTS0248569 |
| wikiData | Q105257900 |