(3R,5Z,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,6,7,10,13,16,20,21-nonamethyl-17-methylidenedocosa-1,5,11,21-tetraene
| Internal ID | d5ce01dc-19a1-424b-8e6f-eed8a3872e8a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5Z,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,6,7,10,13,16,20,21-nonamethyl-17-methylidenedocosa-1,5,11,21-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,20-21,23,27-30,33H,1-2,4,10,15-19,22,24H2,3,5-9,11-13H3/b23-21+,32-20-/t27-,28+,29+,30+,33+,34-/m0/s1 |
| InChI Key | RTJNCOBGELQZOV-OGWOPFKLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H58 |
| Molecular Weight | 466.80 g/mol |
| Exact Mass | 466.453851850 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 13.90 |
| Atomic LogP (AlogP) | 11.30 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | - | 0.6926 | 69.26% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4721 | 47.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8837 | 88.37% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9341 | 93.41% |
| P-glycoprotein inhibitior | + | 0.7539 | 75.39% |
| P-glycoprotein substrate | - | 0.6463 | 64.63% |
| CYP3A4 substrate | + | 0.5514 | 55.14% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.9213 | 92.13% |
| CYP2C9 inhibition | - | 0.8640 | 86.40% |
| CYP2C19 inhibition | - | 0.8713 | 87.13% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.7490 | 74.90% |
| CYP2C8 inhibition | - | 0.6891 | 68.91% |
| CYP inhibitory promiscuity | - | 0.7524 | 75.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Warning | 0.4836 | 48.36% |
| Eye corrosion | + | 0.5816 | 58.16% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | + | 0.7547 | 75.47% |
| Skin corrosion | - | 0.9886 | 98.86% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8799 | 87.99% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.8993 | 89.93% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5554 | 55.54% |
| Nephrotoxicity | - | 0.6805 | 68.05% |
| Acute Oral Toxicity (c) | III | 0.8895 | 88.95% |
| Estrogen receptor binding | + | 0.7088 | 70.88% |
| Androgen receptor binding | - | 0.5386 | 53.86% |
| Thyroid receptor binding | + | 0.6159 | 61.59% |
| Glucocorticoid receptor binding | + | 0.6635 | 66.35% |
| Aromatase binding | + | 0.6123 | 61.23% |
| PPAR gamma | + | 0.5769 | 57.69% |
| Honey bee toxicity | - | 0.7751 | 77.51% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.27% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.53% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.57% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.85% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.77% | 87.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.08% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.03% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.47% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.80% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.84% | 85.14% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 82.12% | 82.05% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.34% | 87.16% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162847373 |
| LOTUS | LTS0028247 |
| wikiData | Q105245180 |