(13-Acetyloxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-4-yl) acetate
| Internal ID | b3f90e6b-94ff-486a-ab81-4c1ba36096ff |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (13-acetyloxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-4-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C3(CCC4C(CCCC4(C3CC(C2(C5=C1C=CO5)C)OC(=O)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)OC1CC2C3(CCC4C(CCCC4(C3CC(C2(C5=C1C=CO5)C)OC(=O)C)C)(C)C)C |
| InChI | InChI=1S/C29H42O5/c1-17(30)33-20-15-23-28(6)13-9-21-26(3,4)11-8-12-27(21,5)22(28)16-24(34-18(2)31)29(23,7)25-19(20)10-14-32-25/h10,14,20-24H,8-9,11-13,15-16H2,1-7H3 |
| InChI Key | FXLCXBOEPZYBNJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O5 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (13-Acetyloxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7229d560-8103-11ee-8b55-53624d54bc2d.jpg "2D Structure of (13-Acetyloxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-4-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.6076 | 60.76% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7578 | 75.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8431 | 84.31% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9759 | 97.59% |
| P-glycoprotein inhibitior | + | 0.7617 | 76.17% |
| P-glycoprotein substrate | - | 0.7345 | 73.45% |
| CYP3A4 substrate | + | 0.7112 | 71.12% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8169 | 81.69% |
| CYP3A4 inhibition | - | 0.7372 | 73.72% |
| CYP2C9 inhibition | - | 0.5506 | 55.06% |
| CYP2C19 inhibition | - | 0.5870 | 58.70% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | - | 0.7367 | 73.67% |
| CYP2C8 inhibition | + | 0.6015 | 60.15% |
| CYP inhibitory promiscuity | - | 0.8847 | 88.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6543 | 65.43% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8852 | 88.52% |
| Skin irritation | - | 0.6804 | 68.04% |
| Skin corrosion | - | 0.8893 | 88.93% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8283 | 82.83% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6968 | 69.68% |
| skin sensitisation | - | 0.8670 | 86.70% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6019 | 60.19% |
| Acute Oral Toxicity (c) | III | 0.4995 | 49.95% |
| Estrogen receptor binding | + | 0.8497 | 84.97% |
| Androgen receptor binding | + | 0.5989 | 59.89% |
| Thyroid receptor binding | + | 0.6006 | 60.06% |
| Glucocorticoid receptor binding | + | 0.8122 | 81.22% |
| Aromatase binding | + | 0.7794 | 77.94% |
| PPAR gamma | + | 0.7874 | 78.74% |
| Honey bee toxicity | - | 0.8197 | 81.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.64% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.47% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.93% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.70% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.18% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.94% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.27% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.43% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.49% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.55% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.27% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.03% | 100.00% |
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 | 73190651 |
| LOTUS | LTS0252590 |
| wikiData | Q105004017 |