(2Z,6Z,8Z,10Z,12Z,14Z,16E,18E,20E,24E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-1,32-diol
| Internal ID | adfa7968-0d4f-4a04-ba17-2036b4c9b6ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (2Z,6Z,8Z,10Z,12Z,14Z,16E,18E,20E,24E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-1,32-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9+,19-11-,20-12+,23-13-,24-14+,33-17-,34-18+,35-21-,36-22?,37-25-,38-26?,39-29-,40-30+ |
| InChI Key | JEVVKJMRZMXFBT-NUJKBMONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O2 |
| Molecular Weight | 568.90 g/mol |
| Exact Mass | 568.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 13.10 |
| Atomic LogP (AlogP) | 10.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9651 | 96.51% |
| Caco-2 | - | 0.7722 | 77.22% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5581 | 55.81% |
| OATP2B1 inhibitior | - | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8654 | 86.54% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9945 | 99.45% |
| P-glycoprotein inhibitior | + | 0.7960 | 79.60% |
| P-glycoprotein substrate | - | 0.8869 | 88.69% |
| CYP3A4 substrate | - | 0.5268 | 52.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7664 | 76.64% |
| CYP3A4 inhibition | - | 0.8153 | 81.53% |
| CYP2C9 inhibition | - | 0.8939 | 89.39% |
| CYP2C19 inhibition | - | 0.8735 | 87.35% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | - | 0.9286 | 92.86% |
| CYP inhibitory promiscuity | - | 0.7871 | 78.71% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6145 | 61.45% |
| Eye corrosion | + | 0.5875 | 58.75% |
| Eye irritation | - | 0.8813 | 88.13% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9212 | 92.12% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6426 | 64.26% |
| skin sensitisation | + | 0.6996 | 69.96% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.9368 | 93.68% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7113 | 71.13% |
| Acute Oral Toxicity (c) | III | 0.7621 | 76.21% |
| Estrogen receptor binding | + | 0.8274 | 82.74% |
| Androgen receptor binding | + | 0.6486 | 64.86% |
| Thyroid receptor binding | + | 0.7554 | 75.54% |
| Glucocorticoid receptor binding | - | 0.5926 | 59.26% |
| Aromatase binding | - | 0.7452 | 74.52% |
| PPAR gamma | + | 0.7092 | 70.92% |
| Honey bee toxicity | - | 0.8998 | 89.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8938 | 89.38% |
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 | 84.58% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.25% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.34% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.48% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |