[(1S,3S,7R,8R,9S,13S,14S,17R)-13-acetyloxy-17-hydroxy-9,13,17-trimethyl-4-methylidene-5-oxo-6,18-dioxatricyclo[12.3.1.03,7]octadecan-8-yl] acetate
| Internal ID | 5428721e-9ec6-4631-88d0-37ab21a4044b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1S,3S,7R,8R,9S,13S,14S,17R)-13-acetyloxy-17-hydroxy-9,13,17-trimethyl-4-methylidene-5-oxo-6,18-dioxatricyclo[12.3.1.03,7]octadecan-8-yl] acetate |
| SMILES (Canonical) | CC1CCCC(C2CCC(C(O2)CC3C(C1OC(=O)C)OC(=O)C3=C)(C)O)(C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@]([C@@H]2CC[C@@]([C@@H](O2)C[C@@H]3[C@H]([C@@H]1OC(=O)C)OC(=O)C3=C)(C)O)(C)OC(=O)C |
| InChI | InChI=1S/C24H36O8/c1-13-8-7-10-24(6,32-16(4)26)18-9-11-23(5,28)19(30-18)12-17-14(2)22(27)31-21(17)20(13)29-15(3)25/h13,17-21,28H,2,7-12H2,1,3-6H3/t13-,17-,18-,19-,20+,21+,23+,24-/m0/s1 |
| InChI Key | TZHRHYLZSJDDNZ-MTJPZAJGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H36O8 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,7R,8R,9S,13S,14S,17R)-13-acetyloxy-17-hydroxy-9,13,17-trimethyl-4-methylidene-5-oxo-6,18-dioxatricyclo[12.3.1.03,7]octadecan-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d41da840-85c2-11ee-95a5-8b3cf0942622.jpg "2D Structure of [(1S,3S,7R,8R,9S,13S,14S,17R)-13-acetyloxy-17-hydroxy-9,13,17-trimethyl-4-methylidene-5-oxo-6,18-dioxatricyclo[12.3.1.03,7]octadecan-8-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.5905 | 59.05% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7951 | 79.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8465 | 84.65% |
| OATP1B3 inhibitior | + | 0.8131 | 81.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7771 | 77.71% |
| BSEP inhibitior | + | 0.6771 | 67.71% |
| P-glycoprotein inhibitior | + | 0.6922 | 69.22% |
| P-glycoprotein substrate | - | 0.6951 | 69.51% |
| CYP3A4 substrate | + | 0.6966 | 69.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8924 | 89.24% |
| CYP3A4 inhibition | - | 0.6532 | 65.32% |
| CYP2C9 inhibition | - | 0.8989 | 89.89% |
| CYP2C19 inhibition | - | 0.9054 | 90.54% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.7826 | 78.26% |
| CYP2C8 inhibition | - | 0.5964 | 59.64% |
| CYP inhibitory promiscuity | - | 0.9734 | 97.34% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6067 | 60.67% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8992 | 89.92% |
| Skin irritation | + | 0.5599 | 55.99% |
| Skin corrosion | - | 0.8842 | 88.42% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6108 | 61.08% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | - | 0.8048 | 80.48% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6234 | 62.34% |
| Acute Oral Toxicity (c) | III | 0.4357 | 43.57% |
| Estrogen receptor binding | + | 0.8356 | 83.56% |
| Androgen receptor binding | + | 0.6321 | 63.21% |
| Thyroid receptor binding | + | 0.5955 | 59.55% |
| Glucocorticoid receptor binding | + | 0.7836 | 78.36% |
| Aromatase binding | + | 0.7465 | 74.65% |
| PPAR gamma | + | 0.5670 | 56.70% |
| Honey bee toxicity | - | 0.7433 | 74.33% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 97.49% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.97% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.92% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.80% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.34% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.16% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.38% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.11% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.54% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.34% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.93% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.68% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.63% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.25% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.15% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.11% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.00% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 102376082 |
| LOTUS | LTS0171124 |
| wikiData | Q105268192 |