[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-1,2,4,11,12,15-hexaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate
| Internal ID | 6ddcb9d4-b203-4176-9ad3-1470750e2efe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-1,2,4,11,12,15-hexaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C34H46O15/c1-15-23(43-16(2)35)13-34(49-22(8)41)30(47-20(6)39)28-32(11,24(44-17(3)36)12-25-33(28,14-42-25)48-21(7)40)29(46-19(5)38)27(45-18(4)37)26(15)31(34,9)10/h23-25,27-30H,12-14H2,1-11H3/t23-,24-,25+,27+,28-,29-,30-,32+,33-,34+/m0/s1 |
| InChI Key | XLKZXPVMSVAIHO-JMBOANMHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H46O15 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.28367076 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-1,2,4,11,12,15-hexaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/4cc937c0-249c-11ee-aee8-57f8ab8741e9.jpg "2D Structure of [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-1,2,4,11,12,15-hexaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.7493 | 74.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8011 | 80.11% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9402 | 94.02% |
| P-glycoprotein inhibitior | + | 0.8610 | 86.10% |
| P-glycoprotein substrate | + | 0.5882 | 58.82% |
| CYP3A4 substrate | + | 0.6781 | 67.81% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.8082 | 80.82% |
| CYP2C9 inhibition | - | 0.7937 | 79.37% |
| CYP2C19 inhibition | - | 0.7694 | 76.94% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.6983 | 69.83% |
| CYP2C8 inhibition | + | 0.7300 | 73.00% |
| CYP inhibitory promiscuity | - | 0.8099 | 80.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4511 | 45.11% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.8579 | 85.79% |
| Skin irritation | - | 0.6617 | 66.17% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4810 | 48.10% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5485 | 54.85% |
| skin sensitisation | - | 0.6831 | 68.31% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6104 | 61.04% |
| Acute Oral Toxicity (c) | III | 0.6411 | 64.11% |
| Estrogen receptor binding | + | 0.8246 | 82.46% |
| Androgen receptor binding | + | 0.7331 | 73.31% |
| Thyroid receptor binding | + | 0.6063 | 60.63% |
| Glucocorticoid receptor binding | + | 0.7675 | 76.75% |
| Aromatase binding | + | 0.7174 | 71.74% |
| PPAR gamma | + | 0.7651 | 76.51% |
| Honey bee toxicity | - | 0.5725 | 57.25% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6137 | 61.37% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 97.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.32% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.52% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.23% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.89% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.82% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.99% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.58% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.89% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.66% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.37% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.57% | 100.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.23% | 97.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |