(2-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-3b,6,6,9a-tetramethyltetradecahydrophenanthro[2,1-b]furan-11a(2H)-yl)methyl acetate
| Internal ID | 85fef908-e0af-46b7-8d09-1b8fcf229ad3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Cheilanthane sesterterpenoids |
| IUPAC Name | [2-(2-hydroxy-5-oxo-2H-furan-3-yl)-3b,6,6,9a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][1]benzofuran-11a-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC12CCC3C4(CCCC(C4CCC3(C1CC(O2)C5=CC(=O)OC5O)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)OCC12CCC3C4(CCCC(C4CCC3(C1CC(O2)C5=CC(=O)OC5O)C)(C)C)C |
| InChI | InChI=1S/C27H40O6/c1-16(28)31-15-27-12-8-20-25(4)10-6-9-24(2,3)19(25)7-11-26(20,5)21(27)14-18(33-27)17-13-22(29)32-23(17)30/h13,18-21,23,30H,6-12,14-15H2,1-5H3 |
| InChI Key | VSNRQJCSNGQROZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O6 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| NSC661428 |
| CHEMBL1975623 |
| NSC-661429 |
| (2-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-3b,6,6,9a-tetramethyltetradecahydrophenanthro[2,1-b]furan-11a(2H)-yl)methyl acetate |
| NCI60_021397 |
| [2-(2-hydroxy-5-oxo-2H-furan-3-yl)-3b,6,6,9a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e]benzofuran-11a-yl]methyl acetate |
![2D Structure of (2-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-3b,6,6,9a-tetramethyltetradecahydrophenanthro[2,1-b]furan-11a(2H)-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c2f23de0-8535-11ee-9a49-71a480e7759c.jpg "2D Structure of (2-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-3b,6,6,9a-tetramethyltetradecahydrophenanthro[2,1-b]furan-11a(2H)-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.6664 | 66.64% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8818 | 88.18% |
| OATP2B1 inhibitior | - | 0.7203 | 72.03% |
| OATP1B1 inhibitior | + | 0.8000 | 80.00% |
| OATP1B3 inhibitior | - | 0.2420 | 24.20% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9767 | 97.67% |
| P-glycoprotein inhibitior | + | 0.5795 | 57.95% |
| P-glycoprotein substrate | - | 0.8386 | 83.86% |
| CYP3A4 substrate | + | 0.6938 | 69.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8941 | 89.41% |
| CYP3A4 inhibition | - | 0.7750 | 77.50% |
| CYP2C9 inhibition | - | 0.7198 | 71.98% |
| CYP2C19 inhibition | - | 0.8958 | 89.58% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.8679 | 86.79% |
| CYP2C8 inhibition | - | 0.6000 | 60.00% |
| CYP inhibitory promiscuity | - | 0.7695 | 76.95% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4444 | 44.44% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9099 | 90.99% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3700 | 37.00% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | - | 0.8971 | 89.71% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5081 | 50.81% |
| Acute Oral Toxicity (c) | I | 0.6639 | 66.39% |
| Estrogen receptor binding | + | 0.8867 | 88.67% |
| Androgen receptor binding | + | 0.6236 | 62.36% |
| Thyroid receptor binding | + | 0.5976 | 59.76% |
| Glucocorticoid receptor binding | + | 0.8724 | 87.24% |
| Aromatase binding | + | 0.8354 | 83.54% |
| PPAR gamma | + | 0.6824 | 68.24% |
| Honey bee toxicity | - | 0.8255 | 82.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 97.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.80% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.65% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.90% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.47% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.15% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.38% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.25% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.11% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.41% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.29% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.78% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.30% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.26% | 94.75% |
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 | 378636 |
| LOTUS | LTS0045204 |
| wikiData | Q105292390 |