(6S,10E,14E,19R)-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraene-7,18-dione
| Internal ID | 5880a96a-f426-41d8-a60d-5a68839a1dd8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6S,10E,14E,19R)-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraene-7,18-dione |
| SMILES (Canonical) | CC(CCC=C(C)C)C(=O)CCC(=CCCC=C(C)CCC(=O)C(C)CCC=C(C)C)C |
| SMILES (Isomeric) | C[C@@H](C(=O)CC/C(=C/CC/C=C(/CCC(=O)[C@H](CCC=C(C)C)C)\C)/C)CCC=C(C)C |
| InChI | InChI=1S/C30H50O2/c1-23(2)13-11-17-27(7)29(31)21-19-25(5)15-9-10-16-26(6)20-22-30(32)28(8)18-12-14-24(3)4/h13-16,27-28H,9-12,17-22H2,1-8H3/b25-15+,26-16+/t27-,28+ |
| InChI Key | UFQWLMLAMIZFRM-UCMSUDEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 9.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4959 | 49.59% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9317 | 93.17% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9849 | 98.49% |
| P-glycoprotein inhibitior | + | 0.7130 | 71.30% |
| P-glycoprotein substrate | - | 0.9243 | 92.43% |
| CYP3A4 substrate | - | 0.5898 | 58.98% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.9231 | 92.31% |
| CYP2C9 inhibition | - | 0.8512 | 85.12% |
| CYP2C19 inhibition | - | 0.8480 | 84.80% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.5781 | 57.81% |
| CYP2C8 inhibition | - | 0.9897 | 98.97% |
| CYP inhibitory promiscuity | - | 0.7889 | 78.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | + | 0.5943 | 59.43% |
| Eye irritation | - | 0.7299 | 72.99% |
| Skin irritation | + | 0.7220 | 72.20% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6970 | 69.70% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.8573 | 85.73% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6013 | 60.13% |
| Acute Oral Toxicity (c) | III | 0.8338 | 83.38% |
| Estrogen receptor binding | - | 0.5336 | 53.36% |
| Androgen receptor binding | - | 0.6188 | 61.88% |
| Thyroid receptor binding | + | 0.5662 | 56.62% |
| Glucocorticoid receptor binding | + | 0.5647 | 56.47% |
| Aromatase binding | - | 0.5179 | 51.79% |
| PPAR gamma | - | 0.5099 | 50.99% |
| Honey bee toxicity | - | 0.8259 | 82.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9390 | 93.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.88% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.47% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.58% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.41% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.14% | 85.14% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.11% | 92.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.89% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.45% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.42% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.34% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162926520 |
| LOTUS | LTS0097171 |
| wikiData | Q105272037 |