Emodacidamide H
| Internal ID | 97324559-d17a-4e0e-b7ee-595910829ea3 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (2S)-2-[(4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid |
| SMILES (Canonical) | CC(C(=O)O)NC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O |
| SMILES (Isomeric) | C[C@@H](C(=O)O)NC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O |
| InChI | InChI=1S/C18H13NO8/c1-6(18(26)27)19-17(25)7-2-9-13(11(21)3-7)16(24)14-10(15(9)23)4-8(20)5-12(14)22/h2-6,20-22H,1H3,(H,19,25)(H,26,27)/t6-/m0/s1 |
| InChI Key | BXZNLRLFJBHUCM-LURJTMIESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H13NO8 |
| Molecular Weight | 371.30 g/mol |
| Exact Mass | 371.06411637 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| CHEMBL4128322 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9377 | 93.77% |
| Caco-2 | - | 0.6364 | 63.64% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6530 | 65.30% |
| OATP2B1 inhibitior | + | 0.5736 | 57.36% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7801 | 78.01% |
| P-glycoprotein inhibitior | - | 0.9066 | 90.66% |
| P-glycoprotein substrate | - | 0.8038 | 80.38% |
| CYP3A4 substrate | - | 0.5386 | 53.86% |
| CYP2C9 substrate | - | 0.8169 | 81.69% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.8901 | 89.01% |
| CYP2C9 inhibition | - | 0.9131 | 91.31% |
| CYP2C19 inhibition | - | 0.9414 | 94.14% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | + | 0.5736 | 57.36% |
| CYP2C8 inhibition | - | 0.9061 | 90.61% |
| CYP inhibitory promiscuity | - | 0.9448 | 94.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8502 | 85.02% |
| Carcinogenicity (trinary) | Non-required | 0.6755 | 67.55% |
| Eye corrosion | - | 0.9978 | 99.78% |
| Eye irritation | - | 0.7547 | 75.47% |
| Skin irritation | - | 0.8227 | 82.27% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.5044 | 50.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6840 | 68.40% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7586 | 75.86% |
| skin sensitisation | - | 0.9242 | 92.42% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6839 | 68.39% |
| Acute Oral Toxicity (c) | III | 0.7061 | 70.61% |
| Estrogen receptor binding | + | 0.6062 | 60.62% |
| Androgen receptor binding | + | 0.5784 | 57.84% |
| Thyroid receptor binding | - | 0.6334 | 63.34% |
| Glucocorticoid receptor binding | + | 0.6293 | 62.93% |
| Aromatase binding | - | 0.6998 | 69.98% |
| PPAR gamma | + | 0.7522 | 75.22% |
| Honey bee toxicity | - | 0.8935 | 89.35% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9229 | 92.29% |
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 | 97.88% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.84% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.99% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.98% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.51% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.16% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.19% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.53% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.09% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.39% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.30% | 81.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.30% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.28% | 93.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.25% | 80.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.19% | 98.75% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.87% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.87% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.86% | 94.73% |
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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| PubChem | 132489984 |
| LOTUS | LTS0079896 |
| wikiData | Q105101753 |