[(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,9,16-tetraacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
| Internal ID | 41ffb79b-6d61-4c34-8e67-a15f5695e8e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,9,16-tetraacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-29(27(7,8)37)22(13)23(36)25(41-16(4)33)28(9)20(40-15(3)32)10-21-30(12-38-21,43-18(6)35)24(28)26(29)42-17(5)34/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21+,23+,24?,25-,26-,28+,29-,30-/m0/s1 |
| InChI Key | BIPOYJCYQOVLHU-IYYVNMHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O13 |
| Molecular Weight | 610.60 g/mol |
| Exact Mass | 610.26254139 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,9,16-tetraacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/7bf56800-2441-11ee-8f76-6bceab31282c.jpg "2D Structure of [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,9,16-tetraacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.7412 | 74.12% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8158 | 81.58% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8875 | 88.75% |
| P-glycoprotein inhibitior | + | 0.7763 | 77.63% |
| P-glycoprotein substrate | + | 0.5553 | 55.53% |
| CYP3A4 substrate | + | 0.6783 | 67.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.8701 | 87.01% |
| CYP2C9 inhibition | - | 0.7030 | 70.30% |
| CYP2C19 inhibition | - | 0.8029 | 80.29% |
| CYP2D6 inhibition | - | 0.9238 | 92.38% |
| CYP1A2 inhibition | - | 0.6939 | 69.39% |
| CYP2C8 inhibition | + | 0.7047 | 70.47% |
| CYP inhibitory promiscuity | - | 0.9002 | 90.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4990 | 49.90% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.8759 | 87.59% |
| Skin irritation | - | 0.6348 | 63.48% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5569 | 55.69% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8026 | 80.26% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6770 | 67.70% |
| Acute Oral Toxicity (c) | III | 0.4833 | 48.33% |
| Estrogen receptor binding | + | 0.8005 | 80.05% |
| Androgen receptor binding | + | 0.7071 | 70.71% |
| Thyroid receptor binding | + | 0.5331 | 53.31% |
| Glucocorticoid receptor binding | + | 0.7304 | 73.04% |
| Aromatase binding | + | 0.7186 | 71.86% |
| PPAR gamma | + | 0.7238 | 72.38% |
| Honey bee toxicity | - | 0.5878 | 58.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6337 | 63.37% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 | 97.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.17% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.50% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.55% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.72% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.60% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.01% | 90.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.23% | 91.19% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.06% | 91.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.51% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.36% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.64% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.38% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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