2,6,10,14,19,23,27,31-Octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol
| Internal ID | 210bd3b0-b9d8-4965-976c-ee32c471e52f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol |
| SMILES (Canonical) | CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)C)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)C)C)C)C |
| InChI | InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3 |
| InChI Key | CNYVJTJLUKKCGM-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C40H58O |
| Molecular Weight | 554.90 g/mol |
| Exact Mass | 554.448766469 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 14.20 |
| Atomic LogP (AlogP) | 12.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.7610 | 76.10% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.3736 | 37.36% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8504 | 85.04% |
| OATP1B3 inhibitior | + | 0.9577 | 95.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9972 | 99.72% |
| P-glycoprotein inhibitior | + | 0.8019 | 80.19% |
| P-glycoprotein substrate | - | 0.7989 | 79.89% |
| CYP3A4 substrate | + | 0.5420 | 54.20% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.7761 | 77.61% |
| CYP3A4 inhibition | - | 0.8928 | 89.28% |
| CYP2C9 inhibition | - | 0.8241 | 82.41% |
| CYP2C19 inhibition | - | 0.7908 | 79.08% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.7401 | 74.01% |
| CYP2C8 inhibition | - | 0.8636 | 86.36% |
| CYP inhibitory promiscuity | - | 0.7068 | 70.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.6163 | 61.63% |
| Eye corrosion | - | 0.8034 | 80.34% |
| Eye irritation | - | 0.9027 | 90.27% |
| Skin irritation | + | 0.8644 | 86.44% |
| Skin corrosion | - | 0.8252 | 82.52% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9595 | 95.95% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7986 | 79.86% |
| skin sensitisation | + | 0.8837 | 88.37% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6042 | 60.42% |
| Acute Oral Toxicity (c) | III | 0.6249 | 62.49% |
| Estrogen receptor binding | + | 0.8405 | 84.05% |
| Androgen receptor binding | + | 0.6077 | 60.77% |
| Thyroid receptor binding | + | 0.7838 | 78.38% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6983 | 69.83% |
| PPAR gamma | + | 0.7452 | 74.52% |
| Honey bee toxicity | - | 0.8785 | 87.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4175 | 41.75% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.49% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.73% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.71% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.43% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.33% | 96.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.27% | 99.43% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.61% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.27% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.87% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.32% | 86.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 81.26% | 87.16% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.08% | 89.34% |
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 | 101581 |
| LOTUS | LTS0217275 |
| wikiData | Q104966479 |