5-(6-Ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl)-1,3,4,4,6-pentamethylcyclohexene
| Internal ID | 06279b6b-a16f-43e7-938a-c492d4b125a7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-(6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl)-1,3,4,4,6-pentamethylcyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H58/c1-14-34(13,22-20-28(7)27(6)17-16-26(5)24(2)3)21-19-25(4)15-18-32-31(10)29(8)23-30(9)33(32,11)12/h14,19,21,23,25-26,28,30-32H,1-2,6,15-18,20,22H2,3-5,7-13H3 |
| InChI Key | JJHOPTZCHYMWTG-UHFFFAOYSA-N |
| Popularity | 0 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 | 12.80 |
| Atomic LogP (AlogP) | 10.99 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.6360 | 63.60% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5851 | 58.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8581 | 85.81% |
| OATP1B3 inhibitior | - | 0.3180 | 31.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8577 | 85.77% |
| P-glycoprotein inhibitior | + | 0.7183 | 71.83% |
| P-glycoprotein substrate | + | 0.5485 | 54.85% |
| CYP3A4 substrate | + | 0.6219 | 62.19% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.8603 | 86.03% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.8554 | 85.54% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.8185 | 81.85% |
| CYP2C8 inhibition | + | 0.4753 | 47.53% |
| CYP inhibitory promiscuity | - | 0.6171 | 61.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Warning | 0.4984 | 49.84% |
| Eye corrosion | - | 0.7992 | 79.92% |
| Eye irritation | - | 0.9224 | 92.24% |
| Skin irritation | + | 0.5405 | 54.05% |
| Skin corrosion | - | 0.9888 | 98.88% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7749 | 77.49% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.9059 | 90.59% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7701 | 77.01% |
| Acute Oral Toxicity (c) | III | 0.8388 | 83.88% |
| Estrogen receptor binding | + | 0.6499 | 64.99% |
| Androgen receptor binding | + | 0.5947 | 59.47% |
| Thyroid receptor binding | + | 0.6169 | 61.69% |
| Glucocorticoid receptor binding | + | 0.7064 | 70.64% |
| Aromatase binding | + | 0.6484 | 64.84% |
| PPAR gamma | + | 0.5332 | 53.32% |
| Honey bee toxicity | - | 0.7222 | 72.22% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.92% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.40% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.46% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.81% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.37% | 96.47% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.04% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.75% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.87% | 96.90% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.92% | 82.69% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.98% | 97.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.26% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162890397 |
| LOTUS | LTS0154443 |
| wikiData | Q105129664 |