C48H49N13O9S6
| Internal ID | 4c649fe7-778f-4c03-9e88-148d164aec6f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 2-[2-[(12S,19S,26Z,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-12,29-bis[(1R)-1-hydroxyethyl]-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-hydroxy-1-[(2R)-2-hydroxypropyl]iminobut-2-en-2-yl]-1,3-thiazole-4-carboximidic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t20-,21-,22-,33+,34+,35+/m1/s1 |
| InChI Key | MQGFYNRGFWXAKA-QMXXNAFJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H49N13O9S6 |
| Molecular Weight | 1144.40 g/mol |
| Exact Mass | 1143.21004723 g/mol |
| Topological Polar Surface Area (TPSA) | 516.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 9.55 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9090 | 90.90% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6490 | 64.90% |
| OATP2B1 inhibitior | - | 0.5717 | 57.17% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9035 | 90.35% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | + | 0.7304 | 73.04% |
| CYP3A4 substrate | + | 0.6954 | 69.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8757 | 87.57% |
| CYP3A4 inhibition | - | 0.9115 | 91.15% |
| CYP2C9 inhibition | - | 0.6868 | 68.68% |
| CYP2C19 inhibition | - | 0.5909 | 59.09% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.5919 | 59.19% |
| CYP2C8 inhibition | + | 0.8170 | 81.70% |
| CYP inhibitory promiscuity | - | 0.5720 | 57.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6169 | 61.69% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8979 | 89.79% |
| Skin irritation | - | 0.7731 | 77.31% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7808 | 78.08% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8106 | 81.06% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7452 | 74.52% |
| Acute Oral Toxicity (c) | III | 0.6084 | 60.84% |
| Estrogen receptor binding | + | 0.7520 | 75.20% |
| Androgen receptor binding | + | 0.7398 | 73.98% |
| Thyroid receptor binding | + | 0.6809 | 68.09% |
| Glucocorticoid receptor binding | + | 0.7177 | 71.77% |
| Aromatase binding | + | 0.6868 | 68.68% |
| PPAR gamma | + | 0.7784 | 77.84% |
| Honey bee toxicity | - | 0.7244 | 72.44% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7634 | 76.34% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.90% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.35% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.30% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.86% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.72% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.03% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.91% | 93.03% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.32% | 93.10% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.76% | 95.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.52% | 91.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.41% | 96.90% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.95% | 93.04% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.39% | 97.53% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.61% | 94.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.10% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185471 |
| LOTUS | LTS0245000 |
| wikiData | Q105169996 |