1beta-Acetoxy-6-drimen-8alpha,11alpha-diol
| Internal ID | 87de7a91-8e6e-4735-9fe4-6403782d10f9 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1R,3aR,5aS,9R,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-3,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2C1(C3C(OCC3(C=C2)O)O)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CCC([C@H]2[C@]1([C@H]3[C@@H](OC[C@]3(C=C2)O)O)C)(C)C |
| InChI | InChI=1S/C17H26O5/c1-10(18)22-12-6-7-15(2,3)11-5-8-17(20)9-21-14(19)13(17)16(11,12)4/h5,8,11-14,19-20H,6-7,9H2,1-4H3/t11-,12+,13+,14+,16+,17-/m0/s1 |
| InChI Key | GCCUVBSLSXJKHT-ZIQGKUQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O5 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9605 | 96.05% |
| Caco-2 | + | 0.6581 | 65.81% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7239 | 72.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6897 | 68.97% |
| P-glycoprotein inhibitior | - | 0.7665 | 76.65% |
| P-glycoprotein substrate | - | 0.7970 | 79.70% |
| CYP3A4 substrate | + | 0.6639 | 66.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.6559 | 65.59% |
| CYP2C9 inhibition | - | 0.7782 | 77.82% |
| CYP2C19 inhibition | - | 0.8777 | 87.77% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | - | 0.8160 | 81.60% |
| CYP2C8 inhibition | - | 0.7153 | 71.53% |
| CYP inhibitory promiscuity | - | 0.8289 | 82.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5422 | 54.22% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9732 | 97.32% |
| Skin irritation | - | 0.5747 | 57.47% |
| Skin corrosion | - | 0.8967 | 89.67% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6942 | 69.42% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6959 | 69.59% |
| skin sensitisation | - | 0.8570 | 85.70% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7181 | 71.81% |
| Acute Oral Toxicity (c) | III | 0.6062 | 60.62% |
| Estrogen receptor binding | + | 0.8010 | 80.10% |
| Androgen receptor binding | - | 0.4874 | 48.74% |
| Thyroid receptor binding | + | 0.6603 | 66.03% |
| Glucocorticoid receptor binding | + | 0.6183 | 61.83% |
| Aromatase binding | - | 0.5945 | 59.45% |
| PPAR gamma | + | 0.6753 | 67.53% |
| Honey bee toxicity | - | 0.7695 | 76.95% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9262 | 92.62% |
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 | 96.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.59% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.89% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.54% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.89% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.76% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.54% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.48% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.25% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.35% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.77% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.46% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.74% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.72% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.38% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.09% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.59% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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