10beta-Acetoxy-2alpha,5alpha,7beta,9alpha-tetrahydroxytaxa-4(20),11-diene-13-one
| Internal ID | 9acdeff5-284f-45f4-a9d1-ee3086235c69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,2R,3R,5S,7S,8S,9R,10R)-2,5,7,9-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1=O)O)O)O)C)O)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)O)O)C)O)OC(=O)C |
| InChI | InChI=1S/C22H32O7/c1-9-14(25)8-15(26)22(6)16(9)18(27)12-7-13(24)10(2)17(21(12,4)5)19(20(22)28)29-11(3)23/h12,14-16,18-20,25-28H,1,7-8H2,2-6H3/t12-,14-,15-,16-,18+,19+,20-,22+/m0/s1 |
| InChI Key | FNQIPMBDHMNBAB-DKQNLBHISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O7 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.7241 | 72.41% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7492 | 74.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8555 | 85.55% |
| OATP1B3 inhibitior | + | 0.8355 | 83.55% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8002 | 80.02% |
| P-glycoprotein inhibitior | - | 0.6674 | 66.74% |
| P-glycoprotein substrate | - | 0.5654 | 56.54% |
| CYP3A4 substrate | + | 0.6881 | 68.81% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8979 | 89.79% |
| CYP3A4 inhibition | - | 0.7709 | 77.09% |
| CYP2C9 inhibition | - | 0.8575 | 85.75% |
| CYP2C19 inhibition | - | 0.8477 | 84.77% |
| CYP2D6 inhibition | - | 0.8718 | 87.18% |
| CYP1A2 inhibition | - | 0.8857 | 88.57% |
| CYP2C8 inhibition | - | 0.6843 | 68.43% |
| CYP inhibitory promiscuity | - | 0.8800 | 88.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9754 | 97.54% |
| Carcinogenicity (trinary) | Non-required | 0.6216 | 62.16% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8790 | 87.90% |
| Skin irritation | - | 0.5799 | 57.99% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.8215 | 82.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5872 | 58.72% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.6293 | 62.93% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6439 | 64.39% |
| Acute Oral Toxicity (c) | III | 0.4809 | 48.09% |
| Estrogen receptor binding | + | 0.6641 | 66.41% |
| Androgen receptor binding | + | 0.5687 | 56.87% |
| Thyroid receptor binding | - | 0.5938 | 59.38% |
| Glucocorticoid receptor binding | + | 0.7008 | 70.08% |
| Aromatase binding | - | 0.4824 | 48.24% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.5773 | 57.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 94.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.48% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.42% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.31% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.74% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.24% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.45% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.39% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.19% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.87% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.74% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.61% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 81.49% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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