4,17,19-Trihydroxy-11-methyl-2,13-dioxo-12-oxa-6-thiatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-triene-4-carboxylic acid
| Internal ID | 325f03d2-bad8-4926-8cf0-eb93e293c151 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4,17,19-trihydroxy-11-methyl-2,13-dioxo-12-oxa-6-thiatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-triene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O8S/c1-9-3-2-4-13-16(19(26,8-28-13)18(24)25)17(23)15-10(6-14(22)27-9)5-11(20)7-12(15)21/h5,7,9,13,16,20-21,26H,2-4,6,8H2,1H3,(H,24,25) |
| InChI Key | CATXBXDAUWOWMZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O8S |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.10353883 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| AKOS040740052 |
![2D Structure of 4,17,19-Trihydroxy-11-methyl-2,13-dioxo-12-oxa-6-thiatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-triene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/61d34230-7e8d-11ee-b1ce-23e06825c265.jpg "2D Structure of 4,17,19-Trihydroxy-11-methyl-2,13-dioxo-12-oxa-6-thiatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-triene-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9122 | 91.22% |
| Caco-2 | - | 0.7066 | 70.66% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7048 | 70.48% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8538 | 85.38% |
| OATP1B3 inhibitior | + | 0.9207 | 92.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5905 | 59.05% |
| P-glycoprotein inhibitior | - | 0.8080 | 80.80% |
| P-glycoprotein substrate | - | 0.7248 | 72.48% |
| CYP3A4 substrate | + | 0.6230 | 62.30% |
| CYP2C9 substrate | + | 0.8130 | 81.30% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | - | 0.6987 | 69.87% |
| CYP2C9 inhibition | - | 0.8484 | 84.84% |
| CYP2C19 inhibition | - | 0.7074 | 70.74% |
| CYP2D6 inhibition | - | 0.9233 | 92.33% |
| CYP1A2 inhibition | - | 0.6726 | 67.26% |
| CYP2C8 inhibition | - | 0.5785 | 57.85% |
| CYP inhibitory promiscuity | - | 0.9769 | 97.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5488 | 54.88% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8804 | 88.04% |
| Skin irritation | - | 0.7031 | 70.31% |
| Skin corrosion | - | 0.9084 | 90.84% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4645 | 46.45% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6979 | 69.79% |
| skin sensitisation | - | 0.8207 | 82.07% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5811 | 58.11% |
| Acute Oral Toxicity (c) | III | 0.5328 | 53.28% |
| Estrogen receptor binding | + | 0.8013 | 80.13% |
| Androgen receptor binding | + | 0.7804 | 78.04% |
| Thyroid receptor binding | - | 0.6042 | 60.42% |
| Glucocorticoid receptor binding | + | 0.8684 | 86.84% |
| Aromatase binding | + | 0.6100 | 61.00% |
| PPAR gamma | + | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.9327 | 93.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 98.43% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.36% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.13% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.88% | 91.19% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.77% | 95.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.35% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.84% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.60% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.75% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.63% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.51% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.41% | 80.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.77% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.42% | 85.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.90% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.68% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.25% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.47% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 138989924 |
| LOTUS | LTS0120590 |
| wikiData | Q105102080 |