[(1S,2S,3R,5S,8R,9R,10R,13S)-2,9,10,13-tetraacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
| Internal ID | 27000ac2-3ff6-4b35-b42f-7a90248eac87 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1S,2S,3R,5S,8R,9R,10R,13S)-2,9,10,13-tetraacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H53NO11/c1-21-29(51-31(45)19-28(40(10)11)27-15-13-12-14-16-27)17-18-38(9)33(21)35(49-25(5)43)39(46)20-30(47-23(3)41)22(2)32(37(39,7)8)34(48-24(4)42)36(38)50-26(6)44/h12-16,28-30,33-36,46H,1,17-20H2,2-11H3/t28-,29+,30+,33+,34-,35+,36+,38-,39-/m1/s1 |
| InChI Key | WYAAYNQXAYRFAF-WXGAMRAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H53NO11 |
| Molecular Weight | 711.80 g/mol |
| Exact Mass | 711.36186151 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,5S,8R,9R,10R,13S)-2,9,10,13-tetraacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/07/1c42d5d0-261b-11ee-be64-f1d14e50e468.jpg "2D Structure of [(1S,2S,3R,5S,8R,9R,10R,13S)-2,9,10,13-tetraacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.8320 | 83.20% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6186 | 61.86% |
| OATP2B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.8927 | 89.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9620 | 96.20% |
| P-glycoprotein inhibitior | + | 0.8459 | 84.59% |
| P-glycoprotein substrate | + | 0.6194 | 61.94% |
| CYP3A4 substrate | + | 0.7112 | 71.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7179 | 71.79% |
| CYP3A4 inhibition | + | 0.6402 | 64.02% |
| CYP2C9 inhibition | - | 0.7649 | 76.49% |
| CYP2C19 inhibition | - | 0.7879 | 78.79% |
| CYP2D6 inhibition | - | 0.8582 | 85.82% |
| CYP1A2 inhibition | - | 0.7459 | 74.59% |
| CYP2C8 inhibition | + | 0.6299 | 62.99% |
| CYP inhibitory promiscuity | - | 0.9444 | 94.44% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7918 | 79.18% |
| Carcinogenicity (trinary) | Non-required | 0.5355 | 53.55% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.7058 | 70.58% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5287 | 52.87% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5364 | 53.64% |
| skin sensitisation | - | 0.8104 | 81.04% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8685 | 86.85% |
| Acute Oral Toxicity (c) | III | 0.6433 | 64.33% |
| Estrogen receptor binding | + | 0.7923 | 79.23% |
| Androgen receptor binding | + | 0.7276 | 72.76% |
| Thyroid receptor binding | + | 0.6080 | 60.80% |
| Glucocorticoid receptor binding | + | 0.8063 | 80.63% |
| Aromatase binding | + | 0.6744 | 67.44% |
| PPAR gamma | + | 0.7828 | 78.28% |
| Honey bee toxicity | - | 0.6094 | 60.94% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.15% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.67% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.10% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.38% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.97% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.47% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.69% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.58% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 85.48% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.13% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.05% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.11% | 94.45% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.82% | 96.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.30% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.40% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |