1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene
| Internal ID | 9e893985-1e2d-4860-a709-27f2bbc5ce0a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene |
| SMILES (Canonical) | CC1=CC=C(C=C1)C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
| SMILES (Isomeric) | CC1=CC=C(C=C1)[C@H](C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
| InChI | InChI=1S/C35H54/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24-27,34H,9-13,15,17,19,21,23H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1 |
| InChI Key | QPKZNYSFYNDTAB-NLSUEFBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54 |
| Molecular Weight | 474.80 g/mol |
| Exact Mass | 474.422551722 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 12.80 |
| Atomic LogP (AlogP) | 11.75 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene](https://plantaedb.com/storage/docs/compounds/2023/11/1-methyl-4-2r5e9e13e17e-610141822-pentamethyltricosa-59131721-pentaen-2-ylbenzene.jpg "2D Structure of 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.6005 | 60.05% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.3316 | 33.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9173 | 91.73% |
| OATP1B3 inhibitior | + | 0.9073 | 90.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9746 | 97.46% |
| P-glycoprotein inhibitior | + | 0.8557 | 85.57% |
| P-glycoprotein substrate | - | 0.8950 | 89.50% |
| CYP3A4 substrate | - | 0.6271 | 62.71% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.6701 | 67.01% |
| CYP3A4 inhibition | - | 0.8758 | 87.58% |
| CYP2C9 inhibition | - | 0.8727 | 87.27% |
| CYP2C19 inhibition | - | 0.8375 | 83.75% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.6376 | 63.76% |
| CYP2C8 inhibition | - | 0.9801 | 98.01% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Warning | 0.4711 | 47.11% |
| Eye corrosion | - | 0.6813 | 68.13% |
| Eye irritation | - | 0.9105 | 91.05% |
| Skin irritation | + | 0.7288 | 72.88% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8843 | 88.43% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5213 | 52.13% |
| skin sensitisation | + | 0.9377 | 93.77% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5064 | 50.64% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5528 | 55.28% |
| Acute Oral Toxicity (c) | III | 0.8811 | 88.11% |
| Estrogen receptor binding | + | 0.7007 | 70.07% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6086 | 60.86% |
| Glucocorticoid receptor binding | + | 0.5807 | 58.07% |
| Aromatase binding | - | 0.5293 | 52.93% |
| PPAR gamma | + | 0.6872 | 68.72% |
| Honey bee toxicity | - | 0.9214 | 92.14% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.57% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.91% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.91% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.12% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.29% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.73% | 92.51% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.72% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.62% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.48% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.68% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.24% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.02% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586981 |
| LOTUS | LTS0131739 |
| wikiData | Q77518727 |