yucalexin P-17
| Internal ID | 980a6f7e-7479-44aa-b3a7-844b5c756215 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S,4aS,4bR,6S,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
| SMILES (Canonical) | CC1(C2CCC3=CC(C(CC3C2(CC(=O)C1O)C)O)(C)C=C)C |
| SMILES (Isomeric) | C[C@@]12CC(=O)[C@H](C([C@H]1CCC3=C[C@@]([C@H](C[C@@H]23)O)(C)C=C)(C)C)O |
| InChI | InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16+,17-,19-,20+/m1/s1 |
| InChI Key | OKNGHMJLXXXEEZ-UMYDBDEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 119642-82-9 |
| CHEMBL256567 |
| DTXSID201103899 |
| (2S,4aS,4bR,6S,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
| AKOS032961881 |
| (2S,4aS,4bR,6S,7R,10aS)-7-Ethenyl-1,4,4a,4b,5,6,7,9,10,10a-decahydro-2,6-dihydroxy-1,1,4a,7-tetramethyl-3(2H)-phenanthrenone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.5109 | 51.09% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8224 | 82.24% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9032 | 90.32% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5907 | 59.07% |
| P-glycoprotein inhibitior | - | 0.8853 | 88.53% |
| P-glycoprotein substrate | - | 0.8152 | 81.52% |
| CYP3A4 substrate | + | 0.6321 | 63.21% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.7804 | 78.04% |
| CYP2C9 inhibition | - | 0.8485 | 84.85% |
| CYP2C19 inhibition | - | 0.7559 | 75.59% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.8925 | 89.25% |
| CYP2C8 inhibition | - | 0.7784 | 77.84% |
| CYP inhibitory promiscuity | - | 0.8812 | 88.12% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6143 | 61.43% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9063 | 90.63% |
| Skin irritation | + | 0.5763 | 57.63% |
| Skin corrosion | - | 0.9513 | 95.13% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3891 | 38.91% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.5336 | 53.36% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4548 | 45.48% |
| Acute Oral Toxicity (c) | III | 0.7644 | 76.44% |
| Estrogen receptor binding | + | 0.6485 | 64.85% |
| Androgen receptor binding | + | 0.5532 | 55.32% |
| Thyroid receptor binding | + | 0.6218 | 62.18% |
| Glucocorticoid receptor binding | + | 0.8340 | 83.40% |
| Aromatase binding | + | 0.5991 | 59.91% |
| PPAR gamma | - | 0.5391 | 53.91% |
| Honey bee toxicity | - | 0.8235 | 82.35% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 92.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.07% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.36% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.00% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.72% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.85% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.63% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.28% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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