2,6,10-Trimethyl-7-(3-methylpent-4-enyl)pentadeca-5,9-diene
| Internal ID | 5d346daa-47eb-44bc-9988-be4d81c29c36 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,6,10-trimethyl-7-(3-methylpent-4-enyl)pentadeca-5,9-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H44/c1-8-10-11-14-22(6)17-19-24(18-16-21(5)9-2)23(7)15-12-13-20(3)4/h9,15,17,20-21,24H,2,8,10-14,16,18-19H2,1,3-7H3 |
| InChI Key | VCXIEXNHNOVFNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H44 |
| Molecular Weight | 332.60 g/mol |
| Exact Mass | 332.344301404 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 8.50 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.7705 | 77.05% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.5367 | 53.67% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8438 | 84.38% |
| P-glycoprotein inhibitior | - | 0.5339 | 53.39% |
| P-glycoprotein substrate | - | 0.6038 | 60.38% |
| CYP3A4 substrate | + | 0.5301 | 53.01% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9582 | 95.82% |
| CYP2C9 inhibition | - | 0.8814 | 88.14% |
| CYP2C19 inhibition | - | 0.8883 | 88.83% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.6371 | 63.71% |
| CYP2C8 inhibition | - | 0.7871 | 78.71% |
| CYP inhibitory promiscuity | - | 0.5961 | 59.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Warning | 0.4711 | 47.11% |
| Eye corrosion | + | 0.7278 | 72.78% |
| Eye irritation | - | 0.8766 | 87.66% |
| Skin irritation | + | 0.7749 | 77.49% |
| Skin corrosion | - | 0.9838 | 98.38% |
| Ames mutagenesis | - | 0.7623 | 76.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8174 | 81.74% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.9103 | 91.03% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6655 | 66.55% |
| Acute Oral Toxicity (c) | III | 0.8343 | 83.43% |
| Estrogen receptor binding | + | 0.5371 | 53.71% |
| Androgen receptor binding | - | 0.7973 | 79.73% |
| Thyroid receptor binding | + | 0.6472 | 64.72% |
| Glucocorticoid receptor binding | + | 0.6116 | 61.16% |
| Aromatase binding | - | 0.5930 | 59.30% |
| PPAR gamma | + | 0.6420 | 64.20% |
| Honey bee toxicity | - | 0.9181 | 91.81% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5126 | 51.26% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.25% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.84% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.27% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.57% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.47% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.67% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.65% | 93.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.62% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.09% | 99.17% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.09% | 97.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.65% | 92.08% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 84.15% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.04% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.89% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.84% | 91.81% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.60% | 92.12% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.46% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.78% | 94.73% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.08% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.63% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.57% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.30% | 97.79% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.29% | 97.21% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.19% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162891970 |
| LOTUS | LTS0062710 |
| wikiData | Q105284017 |