[(1S,3R,11R,12R,13S,14S,17S,19R)-12-hydroxy-1,11,14,18,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicos-5(9)-en-17-yl] acetate
| Internal ID | 050dd807-efbf-4c14-a5c4-0971ddb99dcf |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1S,3R,11R,12R,13S,14S,17S,19R)-12-hydroxy-1,11,14,18,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicos-5(9)-en-17-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(C4(CC5=C(CC4C3)COC5=O)C)O)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2[C@H]([C@@]4(CC5=C(C[C@H]4C3)COC5=O)C)O)C)C |
| InChI | InChI=1S/C27H40O5/c1-15(28)32-20-8-10-26(5)19(24(20,2)3)7-9-25(4)12-17-11-16-14-31-23(30)18(16)13-27(17,6)22(29)21(25)26/h17,19-22,29H,7-14H2,1-6H3/t17-,19-,20-,21-,22+,25-,26-,27+/m0/s1 |
| InChI Key | FKMXCQXBHNFPOC-ABHVYVEKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,11R,12R,13S,14S,17S,19R)-12-hydroxy-1,11,14,18,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicos-5(9)-en-17-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/abd17480-8640-11ee-a908-ff6876ca83c1.jpg "2D Structure of [(1S,3R,11R,12R,13S,14S,17S,19R)-12-hydroxy-1,11,14,18,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicos-5(9)-en-17-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.5444 | 54.44% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9116 | 91.16% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.8508 | 85.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6604 | 66.04% |
| BSEP inhibitior | + | 0.8577 | 85.77% |
| P-glycoprotein inhibitior | - | 0.5117 | 51.17% |
| P-glycoprotein substrate | - | 0.7859 | 78.59% |
| CYP3A4 substrate | + | 0.7079 | 70.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.7238 | 72.38% |
| CYP2C9 inhibition | - | 0.6823 | 68.23% |
| CYP2C19 inhibition | - | 0.8666 | 86.66% |
| CYP2D6 inhibition | - | 0.9283 | 92.83% |
| CYP1A2 inhibition | - | 0.6317 | 63.17% |
| CYP2C8 inhibition | - | 0.7130 | 71.30% |
| CYP inhibitory promiscuity | - | 0.8348 | 83.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5951 | 59.51% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8796 | 87.96% |
| Skin irritation | - | 0.5127 | 51.27% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4894 | 48.94% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8371 | 83.71% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5888 | 58.88% |
| Acute Oral Toxicity (c) | III | 0.6773 | 67.73% |
| Estrogen receptor binding | + | 0.7465 | 74.65% |
| Androgen receptor binding | + | 0.6656 | 66.56% |
| Thyroid receptor binding | + | 0.5899 | 58.99% |
| Glucocorticoid receptor binding | + | 0.8155 | 81.55% |
| Aromatase binding | + | 0.7622 | 76.22% |
| PPAR gamma | + | 0.5987 | 59.87% |
| Honey bee toxicity | - | 0.6885 | 68.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 95.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.16% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.10% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.56% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.38% | 97.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.30% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.62% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.45% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.41% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.37% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.33% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.70% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.05% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.85% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.64% | 98.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.61% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.06% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.72% | 92.50% |
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 | 163005949 |
| LOTUS | LTS0058698 |
| wikiData | Q105105198 |