Isodomoic acid D
| Internal ID | 752f6384-00d6-411d-8721-5b23105a243b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Kainoids |
| IUPAC Name | (2S,3S,4S)-4-[(2Z,4Z,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O |
| SMILES (Isomeric) | C[C@H](/C=C\C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O |
| InChI | InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4-/t9-,10+,11-,13+/m1/s1 |
| InChI Key | VZFRNCSOCOPNDB-PQKHEMERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21NO6 |
| Molecular Weight | 311.33 g/mol |
| Exact Mass | 311.13688739 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| (Z,Z)-Isodomoic acid |
| 101977-26-8 |
| ISODOMOICACIDD |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9086 | 90.86% |
| Caco-2 | - | 0.7579 | 75.79% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7092 | 70.92% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8838 | 88.38% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8250 | 82.50% |
| P-glycoprotein inhibitior | - | 0.9538 | 95.38% |
| P-glycoprotein substrate | - | 0.6901 | 69.01% |
| CYP3A4 substrate | - | 0.5201 | 52.01% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8117 | 81.17% |
| CYP3A4 inhibition | - | 0.9855 | 98.55% |
| CYP2C9 inhibition | - | 0.9130 | 91.30% |
| CYP2C19 inhibition | - | 0.9180 | 91.80% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.8818 | 88.18% |
| CYP inhibitory promiscuity | - | 0.9836 | 98.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6527 | 65.27% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.9819 | 98.19% |
| Skin irritation | - | 0.7646 | 76.46% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6492 | 64.92% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5188 | 51.88% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8828 | 88.28% |
| Acute Oral Toxicity (c) | III | 0.6011 | 60.11% |
| Estrogen receptor binding | - | 0.7344 | 73.44% |
| Androgen receptor binding | - | 0.7010 | 70.10% |
| Thyroid receptor binding | - | 0.6579 | 65.79% |
| Glucocorticoid receptor binding | - | 0.5924 | 59.24% |
| Aromatase binding | - | 0.5618 | 56.18% |
| PPAR gamma | - | 0.6929 | 69.29% |
| Honey bee toxicity | - | 0.8874 | 88.74% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.8982 | 89.82% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293232 | Q16637 | Survival motor neuron protein |
891.3 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.97% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.18% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.39% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.29% | 89.34% |
| CHEMBL268 | P43235 | Cathepsin K | 84.84% | 96.85% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.76% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.25% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.01% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.79% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.38% | 91.11% |
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compound!
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| PubChem | 6442551 |
| NPASS | NPC127045 |
| LOTUS | LTS0137956 |
| wikiData | Q104396356 |