(+)-14-Deoxy-|A-caesalpin
| Internal ID | 02a8df6b-3a5d-4290-b2fc-88f32fcc6154 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2S,4aR,6aS,7R,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate |
| SMILES (Canonical) | CC1C2CCC3(C(CC(C(C3(C2CC4=C1C=CO4)C)OC(=O)C)OC(=O)C)(C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC[C@@]3([C@@]([C@H]2CC4=C1C=CO4)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)C)C)O |
| InChI | InChI=1S/C24H34O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10,13,16,18,20-21,27H,7,9,11-12H2,1-6H3/t13-,16+,18+,20+,21+,23+,24-/m1/s1 |
| InChI Key | JMOFRLILFOJJEZ-ZWZFWQKWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 86.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 279683-46-4 |
| (+)-14-Deoxy-|A-caesalpin |
| [(1R,2S,4aR,6aS,7R,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate |
| 14-Deoxy-|_-caesalpin |
| orb1683897 |
| HY-N1494 |
| AKOS032962723 |
| CS-0017039 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8021 | 80.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | - | 0.2858 | 28.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.5961 | 59.61% |
| P-glycoprotein inhibitior | + | 0.6716 | 67.16% |
| P-glycoprotein substrate | - | 0.6005 | 60.05% |
| CYP3A4 substrate | + | 0.6983 | 69.83% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8292 | 82.92% |
| CYP3A4 inhibition | - | 0.5431 | 54.31% |
| CYP2C9 inhibition | - | 0.6372 | 63.72% |
| CYP2C19 inhibition | - | 0.6112 | 61.12% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | + | 0.5441 | 54.41% |
| CYP2C8 inhibition | + | 0.5286 | 52.86% |
| CYP inhibitory promiscuity | - | 0.9470 | 94.70% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5984 | 59.84% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9352 | 93.52% |
| Skin irritation | - | 0.5827 | 58.27% |
| Skin corrosion | - | 0.9075 | 90.75% |
| Ames mutagenesis | - | 0.7219 | 72.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7219 | 72.19% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8894 | 88.94% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7025 | 70.25% |
| Acute Oral Toxicity (c) | III | 0.3487 | 34.87% |
| Estrogen receptor binding | + | 0.8709 | 87.09% |
| Androgen receptor binding | + | 0.7171 | 71.71% |
| Thyroid receptor binding | + | 0.5821 | 58.21% |
| Glucocorticoid receptor binding | + | 0.8445 | 84.45% |
| Aromatase binding | + | 0.6668 | 66.68% |
| PPAR gamma | + | 0.6628 | 66.28% |
| Honey bee toxicity | - | 0.7498 | 74.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 97.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.77% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.64% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.32% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.95% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.38% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.76% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.69% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.62% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.25% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.13% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102237336 |
| LOTUS | LTS0255025 |
| wikiData | Q105131560 |