Nakijinol B Diacetate
| Internal ID | 0d3ebf63-b3e4-494d-b12d-81b4dd53b357 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazoles |
| IUPAC Name | [7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-acetyloxy-1,3-benzoxazol-5-yl] acetate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC3=C4C(=CC(=C3OC(=O)C)OC(=O)C)N=CO4)CCCC2=C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C4C(=CC(=C3OC(=O)C)OC(=O)C)N=CO4)CCCC2=C)C |
| InChI | InChI=1S/C26H33NO5/c1-15-8-7-9-22-25(15,5)11-10-16(2)26(22,6)13-19-23-20(27-14-30-23)12-21(31-17(3)28)24(19)32-18(4)29/h12,14,16,22H,1,7-11,13H2,2-6H3/t16-,22+,25+,26+/m0/s1 |
| InChI Key | LBTUMRYFDFRELU-NDHSLDTFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H33NO5 |
| Molecular Weight | 439.50 g/mol |
| Exact Mass | 439.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 78.60 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| CHEMBL1667867 |
| SCHEMBL20969138 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.5569 | 55.69% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5980 | 59.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | + | 0.8594 | 85.94% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6822 | 68.22% |
| BSEP inhibitior | + | 0.9823 | 98.23% |
| P-glycoprotein inhibitior | + | 0.7916 | 79.16% |
| P-glycoprotein substrate | - | 0.6662 | 66.62% |
| CYP3A4 substrate | + | 0.6560 | 65.60% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8704 | 87.04% |
| CYP3A4 inhibition | + | 0.5709 | 57.09% |
| CYP2C9 inhibition | - | 0.6450 | 64.50% |
| CYP2C19 inhibition | - | 0.5242 | 52.42% |
| CYP2D6 inhibition | - | 0.8844 | 88.44% |
| CYP1A2 inhibition | + | 0.6491 | 64.91% |
| CYP2C8 inhibition | + | 0.7078 | 70.78% |
| CYP inhibitory promiscuity | + | 0.8336 | 83.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4929 | 49.29% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8500 | 85.00% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.7518 | 75.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6952 | 69.52% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | - | 0.8103 | 81.03% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6842 | 68.42% |
| Acute Oral Toxicity (c) | III | 0.5722 | 57.22% |
| Estrogen receptor binding | + | 0.7097 | 70.97% |
| Androgen receptor binding | + | 0.7636 | 76.36% |
| Thyroid receptor binding | + | 0.5606 | 56.06% |
| Glucocorticoid receptor binding | + | 0.7843 | 78.43% |
| Aromatase binding | + | 0.7363 | 73.63% |
| PPAR gamma | + | 0.5450 | 54.50% |
| Honey bee toxicity | - | 0.7699 | 76.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.61% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.61% | 97.53% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.46% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.01% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.41% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.06% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.91% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.77% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.59% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.18% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.22% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.56% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.07% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 50994613 |
| LOTUS | LTS0170051 |
| wikiData | Q105149647 |