Amidepsine G
| Internal ID | c3f706e3-63a1-4965-b5a3-22444b20b808 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (2S)-2-[[2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-methyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)NC(C)C(=O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)N[C@@H](C)C(=O)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)OC |
| InChI | InChI=1S/C34H37NO16/c1-13-7-18(10-20(37)24(13)30(42)35-16(4)31(43)44)48-33(46)26-15(3)8-19(49-32(45)25-14(2)6-17(47-5)9-21(25)38)11-22(26)50-34-29(41)28(40)27(39)23(12-36)51-34/h6-11,16,23,27-29,34,36-41H,12H2,1-5H3,(H,35,42)(H,43,44)/t16-,23-,27-,28+,29-,34-/m0/s1 |
| InChI Key | CGAQDFSIWHYRDH-WFYINLDLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H37NO16 |
| Molecular Weight | 715.70 g/mol |
| Exact Mass | 715.21123409 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9184 | 91.84% |
| Caco-2 | - | 0.8686 | 86.86% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5632 | 56.32% |
| OATP2B1 inhibitior | + | 0.5772 | 57.72% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8689 | 86.89% |
| P-glycoprotein inhibitior | + | 0.7407 | 74.07% |
| P-glycoprotein substrate | - | 0.5955 | 59.55% |
| CYP3A4 substrate | + | 0.6189 | 61.89% |
| CYP2C9 substrate | - | 0.8139 | 81.39% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8211 | 82.11% |
| CYP2C9 inhibition | - | 0.8466 | 84.66% |
| CYP2C19 inhibition | - | 0.8921 | 89.21% |
| CYP2D6 inhibition | - | 0.9139 | 91.39% |
| CYP1A2 inhibition | - | 0.8777 | 87.77% |
| CYP2C8 inhibition | - | 0.5985 | 59.85% |
| CYP inhibitory promiscuity | - | 0.8110 | 81.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6920 | 69.20% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | - | 0.8654 | 86.54% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7371 | 73.71% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9120 | 91.20% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8028 | 80.28% |
| Acute Oral Toxicity (c) | III | 0.7578 | 75.78% |
| Estrogen receptor binding | + | 0.7629 | 76.29% |
| Androgen receptor binding | + | 0.5682 | 56.82% |
| Thyroid receptor binding | + | 0.5505 | 55.05% |
| Glucocorticoid receptor binding | + | 0.6978 | 69.78% |
| Aromatase binding | + | 0.6154 | 61.54% |
| PPAR gamma | + | 0.7170 | 71.70% |
| Honey bee toxicity | - | 0.7165 | 71.65% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5580 | 55.80% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.67% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.25% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.17% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.66% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.83% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.59% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.48% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.24% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.89% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.93% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.51% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.81% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.47% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.13% | 93.56% |
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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| There are no matching plants. |
| PubChem | 139584366 |
| LOTUS | LTS0247022 |
| wikiData | Q77310926 |