2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,8,10,12,14,16,18,22,26,30-undecaene
| Internal ID | 46ed0d28-5681-40c4-9e8b-257710348341 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Carotenes |
| IUPAC Name | 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,22,26,30-undecaene |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C |
| InChI | InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,17,19-22,25,27-31H,13-14,16,18,23-24,26,32H2,1-10H3 |
| InChI Key | YTZIWAULTIDEEY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H60 |
| Molecular Weight | 540.90 g/mol |
| Exact Mass | 540.469501914 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 15.50 |
| Atomic LogP (AlogP) | 13.39 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.7146 | 71.46% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.6684 | 66.84% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9948 | 99.48% |
| P-glycoprotein inhibitior | + | 0.8443 | 84.43% |
| P-glycoprotein substrate | - | 0.9241 | 92.41% |
| CYP3A4 substrate | - | 0.5332 | 53.32% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7603 | 76.03% |
| CYP3A4 inhibition | - | 0.9716 | 97.16% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.9168 | 91.68% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.7354 | 73.54% |
| CYP2C8 inhibition | - | 0.9408 | 94.08% |
| CYP inhibitory promiscuity | - | 0.6923 | 69.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Warning | 0.4712 | 47.12% |
| Eye corrosion | + | 0.7181 | 71.81% |
| Eye irritation | - | 0.8931 | 89.31% |
| Skin irritation | + | 0.8835 | 88.35% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8910 | 89.10% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7676 | 76.76% |
| skin sensitisation | + | 0.9505 | 95.05% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7180 | 71.80% |
| Acute Oral Toxicity (c) | III | 0.8971 | 89.71% |
| Estrogen receptor binding | + | 0.8448 | 84.48% |
| Androgen receptor binding | - | 0.5219 | 52.19% |
| Thyroid receptor binding | + | 0.7342 | 73.42% |
| Glucocorticoid receptor binding | - | 0.6168 | 61.68% |
| Aromatase binding | - | 0.6845 | 68.45% |
| PPAR gamma | + | 0.6918 | 69.18% |
| Honey bee toxicity | - | 0.8911 | 89.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 95.40% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.95% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.28% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.31% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73229431 |
| LOTUS | LTS0003966 |
| wikiData | Q105362449 |