[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,10,13-triacetyloxy-1,5,7-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-9-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
| Internal ID | 272279e9-8b3b-49fc-a448-0e550d9fcd64 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,10,13-triacetyloxy-1,5,7-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-9-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H42O11/c1-16-22(37)14-24(38)32(8)26(16)28(43-20(5)36)33(40)15-23(41-18(3)34)17(2)25(31(33,6)7)27(42-19(4)35)29(32)44-30(39)21-12-10-9-11-13-21/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33+/m0/s1 |
| InChI Key | IUWWEQJUGXSBMF-NVBNRKAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42O11 |
| Molecular Weight | 614.70 g/mol |
| Exact Mass | 614.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,10,13-triacetyloxy-1,5,7-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-9-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/857f8bb0-2441-11ee-bd5a-13f37cef59cb.jpg "2D Structure of [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,10,13-triacetyloxy-1,5,7-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-9-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.8119 | 81.19% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7000 | 70.00% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.8641 | 86.41% |
| OATP1B3 inhibitior | + | 0.8414 | 84.14% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7300 | 73.00% |
| P-glycoprotein inhibitior | + | 0.7973 | 79.73% |
| P-glycoprotein substrate | + | 0.6404 | 64.04% |
| CYP3A4 substrate | + | 0.6792 | 67.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.5974 | 59.74% |
| CYP2C9 inhibition | - | 0.7703 | 77.03% |
| CYP2C19 inhibition | - | 0.8265 | 82.65% |
| CYP2D6 inhibition | - | 0.8613 | 86.13% |
| CYP1A2 inhibition | - | 0.8189 | 81.89% |
| CYP2C8 inhibition | + | 0.8337 | 83.37% |
| CYP inhibitory promiscuity | - | 0.8423 | 84.23% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9261 | 92.61% |
| Carcinogenicity (trinary) | Non-required | 0.5703 | 57.03% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8970 | 89.70% |
| Skin irritation | - | 0.6019 | 60.19% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5107 | 51.07% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5109 | 51.09% |
| skin sensitisation | + | 0.4808 | 48.08% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5667 | 56.67% |
| Acute Oral Toxicity (c) | III | 0.5484 | 54.84% |
| Estrogen receptor binding | + | 0.7316 | 73.16% |
| Androgen receptor binding | + | 0.7134 | 71.34% |
| Thyroid receptor binding | + | 0.5834 | 58.34% |
| Glucocorticoid receptor binding | + | 0.6891 | 68.91% |
| Aromatase binding | + | 0.5996 | 59.96% |
| PPAR gamma | + | 0.7026 | 70.26% |
| Honey bee toxicity | - | 0.6650 | 66.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.54% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.43% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.58% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.40% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.28% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.83% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.82% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.03% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.85% | 81.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.43% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.95% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.29% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.49% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.15% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.91% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.21% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.94% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.37% | 83.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.82% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.40% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.22% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |