3,7,11,15,19,23,27,31,35,39-Decamethyl-6,10,38-tetracontatriene-1,2,3,15,19,23,27,31,35-nonol
| Internal ID | c3d79f8f-a127-4e25-bfdd-d4834b0d3fd6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyprenols |
| IUPAC Name | (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol |
| SMILES (Canonical) | CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(=CCCC(=CCCC(C)(C(CO)O)O)C)C)O)O)O)O)O)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCC/C(=C/CC/C(=C/CCC(C)(C(CO)O)O)/C)/C)O)O)O)O)O)O)C |
| InChI | InChI=1S/C50H96O9/c1-40(2)21-13-26-44(5,53)28-16-30-46(7,55)32-18-34-48(9,57)36-20-37-49(10,58)35-19-33-47(8,56)31-17-29-45(6,54)27-14-24-41(3)22-12-23-42(4)25-15-38-50(11,59)43(52)39-51/h21-22,25,43,51-59H,12-20,23-24,26-39H2,1-11H3/b41-22+,42-25+ |
| InChI Key | GXRSXYPYBMUEGP-LBXWGWHDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H96O9 |
| Molecular Weight | 841.30 g/mol |
| Exact Mass | 840.70543464 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 9.82 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 35 |
| 86989-10-8 |
| CHEBI:202453 |
| (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8602 | 86.02% |
| Caco-2 | - | 0.8422 | 84.22% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6126 | 61.26% |
| OATP2B1 inhibitior | - | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5858 | 58.58% |
| BSEP inhibitior | + | 0.9096 | 90.96% |
| P-glycoprotein inhibitior | + | 0.7123 | 71.23% |
| P-glycoprotein substrate | - | 0.7716 | 77.16% |
| CYP3A4 substrate | + | 0.5330 | 53.30% |
| CYP2C9 substrate | - | 0.8127 | 81.27% |
| CYP2D6 substrate | - | 0.7783 | 77.83% |
| CYP3A4 inhibition | - | 0.8500 | 85.00% |
| CYP2C9 inhibition | - | 0.7651 | 76.51% |
| CYP2C19 inhibition | - | 0.8211 | 82.11% |
| CYP2D6 inhibition | - | 0.8998 | 89.98% |
| CYP1A2 inhibition | - | 0.7955 | 79.55% |
| CYP2C8 inhibition | - | 0.8542 | 85.42% |
| CYP inhibitory promiscuity | - | 0.9017 | 90.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7198 | 71.98% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.5861 | 58.61% |
| Skin corrosion | - | 0.9818 | 98.18% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6666 | 66.66% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7233 | 72.33% |
| skin sensitisation | - | 0.6175 | 61.75% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6528 | 65.28% |
| Acute Oral Toxicity (c) | III | 0.5560 | 55.60% |
| Estrogen receptor binding | + | 0.7441 | 74.41% |
| Androgen receptor binding | - | 0.5605 | 56.05% |
| Thyroid receptor binding | + | 0.5594 | 55.94% |
| Glucocorticoid receptor binding | + | 0.6371 | 63.71% |
| Aromatase binding | + | 0.6089 | 60.89% |
| PPAR gamma | + | 0.7130 | 71.30% |
| Honey bee toxicity | - | 0.8376 | 83.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7848 | 78.48% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.09% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.13% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.51% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.97% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.80% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.10% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.61% | 97.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.04% | 96.90% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.50% | 87.16% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.90% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.52% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.73% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.59% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.86% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.97% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.93% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 90476923 |
| LOTUS | LTS0135393 |
| wikiData | Q77371443 |