[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,8,9,11-tetraacetyloxy-16-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
| Internal ID | 4bc51057-9f45-488b-902f-9569bf53c394 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,8,9,11-tetraacetyloxy-16-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H44O13/c1-17-23(44-18(2)36)15-34(32(6,7)41)26(17)27(46-20(4)38)29(47-21(5)39)33(8)24(45-19(3)37)14-25-35(42,16-43-25)28(33)30(34)48-31(40)22-12-10-9-11-13-22/h9-13,23-25,27-30,41-42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35-/m0/s1 |
| InChI Key | FOSCWOYKONUUII-SZBOGCPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H44O13 |
| Molecular Weight | 672.70 g/mol |
| Exact Mass | 672.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,8,9,11-tetraacetyloxy-16-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/0c7fea40-246a-11ee-9773-ef5808c65e09.jpg "2D Structure of [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,8,9,11-tetraacetyloxy-16-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.7833 | 78.33% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7621 | 76.21% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.8577 | 85.77% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9122 | 91.22% |
| P-glycoprotein inhibitior | + | 0.8557 | 85.57% |
| P-glycoprotein substrate | + | 0.6317 | 63.17% |
| CYP3A4 substrate | + | 0.6987 | 69.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8759 | 87.59% |
| CYP3A4 inhibition | - | 0.7671 | 76.71% |
| CYP2C9 inhibition | - | 0.6554 | 65.54% |
| CYP2C19 inhibition | - | 0.7443 | 74.43% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.6538 | 65.38% |
| CYP2C8 inhibition | + | 0.8944 | 89.44% |
| CYP inhibitory promiscuity | - | 0.8425 | 84.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4811 | 48.11% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8899 | 88.99% |
| Skin irritation | - | 0.6418 | 64.18% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3772 | 37.72% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5291 | 52.91% |
| skin sensitisation | - | 0.7948 | 79.48% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4868 | 48.68% |
| Acute Oral Toxicity (c) | III | 0.4688 | 46.88% |
| Estrogen receptor binding | + | 0.7682 | 76.82% |
| Androgen receptor binding | + | 0.7116 | 71.16% |
| Thyroid receptor binding | + | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | + | 0.7055 | 70.55% |
| Aromatase binding | + | 0.6446 | 64.46% |
| PPAR gamma | + | 0.7467 | 74.67% |
| Honey bee toxicity | - | 0.6588 | 65.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 97.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.13% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.90% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.45% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.40% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.96% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.77% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.25% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.52% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.18% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 86.65% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.87% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.96% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.55% | 82.69% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.31% | 83.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.01% | 87.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.44% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |