(6E,10S,11E,13S,16E)-10-ethenyl-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaene
| Internal ID | 27c8fdf8-0bfd-4bae-858b-df4a83a72d23 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6E,10S,11E,13S,16E)-10-ethenyl-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30+/m0/s1 |
| InChI Key | LRCNPQXZCZKGDI-LYNJXREXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H50 |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.391251595 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 11.70 |
| Atomic LogP (AlogP) | 10.32 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.5911 | 59.11% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.4694 | 46.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9122 | 91.22% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9336 | 93.36% |
| P-glycoprotein inhibitior | + | 0.8203 | 82.03% |
| P-glycoprotein substrate | - | 0.8290 | 82.90% |
| CYP3A4 substrate | + | 0.5060 | 50.60% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.9355 | 93.55% |
| CYP2C9 inhibition | - | 0.8476 | 84.76% |
| CYP2C19 inhibition | - | 0.8622 | 86.22% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.7690 | 76.90% |
| CYP2C8 inhibition | - | 0.9120 | 91.20% |
| CYP inhibitory promiscuity | - | 0.7550 | 75.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Warning | 0.4987 | 49.87% |
| Eye corrosion | + | 0.5684 | 56.84% |
| Eye irritation | - | 0.8792 | 87.92% |
| Skin irritation | + | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9892 | 98.92% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8885 | 88.85% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.9108 | 91.08% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6570 | 65.70% |
| Acute Oral Toxicity (c) | III | 0.8595 | 85.95% |
| Estrogen receptor binding | + | 0.6209 | 62.09% |
| Androgen receptor binding | - | 0.6190 | 61.90% |
| Thyroid receptor binding | + | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | + | 0.6551 | 65.51% |
| Aromatase binding | + | 0.5790 | 57.90% |
| PPAR gamma | + | 0.7525 | 75.25% |
| Honey bee toxicity | - | 0.7239 | 72.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.68% | 92.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.64% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.17% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.16% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.04% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.01% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.36% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.94% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.87% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.21% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.47% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.53% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163080561 |
| LOTUS | LTS0159255 |
| wikiData | Q105156060 |