[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
| Internal ID | 4432598c-8e4a-4ccf-a160-81def0d58d26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)OC(=O)C)OC(=O)C)CO4)O)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]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(46-20(7)38)28(45-19(6)37)26-30(10,23(42-16(3)34)11-22(39)31(26)13-40-31)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31-,32+/m0/s1 |
| InChI Key | YUGIEMWECOIFRK-ZKBWLWPRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O14 |
| Molecular Weight | 652.70 g/mol |
| Exact Mass | 652.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/b8e081b0-24e7-11ee-896a-911f50caf71e.jpg "2D Structure of [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.7510 | 75.10% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8441 | 84.41% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8114 | 81.14% |
| BSEP inhibitior | + | 0.8967 | 89.67% |
| P-glycoprotein inhibitior | + | 0.8094 | 80.94% |
| P-glycoprotein substrate | + | 0.5221 | 52.21% |
| CYP3A4 substrate | + | 0.6649 | 66.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8434 | 84.34% |
| CYP3A4 inhibition | - | 0.8252 | 82.52% |
| CYP2C9 inhibition | - | 0.7486 | 74.86% |
| CYP2C19 inhibition | - | 0.7993 | 79.93% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.7635 | 76.35% |
| CYP2C8 inhibition | + | 0.6630 | 66.30% |
| CYP inhibitory promiscuity | - | 0.9387 | 93.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6163 | 61.63% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8832 | 88.32% |
| Skin irritation | - | 0.6118 | 61.18% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5727 | 57.27% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5245 | 52.45% |
| skin sensitisation | - | 0.7545 | 75.45% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5431 | 54.31% |
| Acute Oral Toxicity (c) | III | 0.4533 | 45.33% |
| Estrogen receptor binding | + | 0.7701 | 77.01% |
| Androgen receptor binding | + | 0.7168 | 71.68% |
| Thyroid receptor binding | + | 0.5585 | 55.85% |
| Glucocorticoid receptor binding | + | 0.7505 | 75.05% |
| Aromatase binding | + | 0.6944 | 69.44% |
| PPAR gamma | + | 0.7389 | 73.89% |
| Honey bee toxicity | - | 0.6233 | 62.33% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.41% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.19% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.70% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.67% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.64% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.40% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.04% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.91% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.54% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.03% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.38% | 94.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.13% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.76% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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