Emodacidamide F
| Internal ID | eaa0a323-791a-4dec-9f56-08a0c4aa9574 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (2S,3S)-2-[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]-3-methylpentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)O)NC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)O)NC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O |
| InChI | InChI=1S/C21H18ClNO8/c1-3-7(2)16(21(30)31)23-20(29)8-4-9-13(11(24)5-8)18(27)14-10(17(9)26)6-12(25)15(22)19(14)28/h4-7,16,24-25,28H,3H2,1-2H3,(H,23,29)(H,30,31)/t7-,16-/m0/s1 |
| InChI Key | WHACVUABXCQHBE-GYKQLYQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18ClNO8 |
| Molecular Weight | 447.80 g/mol |
| Exact Mass | 447.0720942 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| (2S,3S)-2-[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]-3-methylpentanoic acid |
| (2S)-2-((6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino)-3-methylpentanoic acid |
| (2S)-2-[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]-3-methylpentanoic acid |
| (2S,3S)-2-(((6-chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)(hydroxy)methylidene)amino)-3-methylpentanoate |
| (2S,3S)-2-((6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino)-3-methylpentanoic acid |
| (2S,3S)-2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoate |
| RefChem:136705 |
| CHEBI:207653 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8899 | 88.99% |
| Caco-2 | - | 0.7552 | 75.52% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6268 | 62.68% |
| OATP2B1 inhibitior | - | 0.7112 | 71.12% |
| OATP1B1 inhibitior | + | 0.7803 | 78.03% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6493 | 64.93% |
| P-glycoprotein inhibitior | - | 0.7402 | 74.02% |
| P-glycoprotein substrate | - | 0.6699 | 66.99% |
| CYP3A4 substrate | + | 0.5614 | 56.14% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.7925 | 79.25% |
| CYP2C9 inhibition | - | 0.7327 | 73.27% |
| CYP2C19 inhibition | - | 0.6988 | 69.88% |
| CYP2D6 inhibition | - | 0.8184 | 81.84% |
| CYP1A2 inhibition | - | 0.6278 | 62.78% |
| CYP2C8 inhibition | - | 0.7446 | 74.46% |
| CYP inhibitory promiscuity | - | 0.6614 | 66.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7629 | 76.29% |
| Carcinogenicity (trinary) | Non-required | 0.5015 | 50.15% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.8158 | 81.58% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6537 | 65.37% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8492 | 84.92% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5805 | 58.05% |
| Acute Oral Toxicity (c) | III | 0.5590 | 55.90% |
| Estrogen receptor binding | + | 0.7224 | 72.24% |
| Androgen receptor binding | + | 0.6894 | 68.94% |
| Thyroid receptor binding | - | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | + | 0.5996 | 59.96% |
| Aromatase binding | - | 0.5414 | 54.14% |
| PPAR gamma | + | 0.6871 | 68.71% |
| Honey bee toxicity | - | 0.9396 | 93.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6067 | 60.67% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 99.10% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.35% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.61% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.67% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.72% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.13% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.42% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.04% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.63% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.16% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.70% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.27% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.99% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.78% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.72% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132489982 |
| LOTUS | LTS0025885 |
| wikiData | Q105305177 |