2-[(2E,6E,10E,14E,18Z,22E,26E)-19-(hydroxymethyl)-3,7,11,15,23,27,31-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzene-1,4-diol
| Internal ID | d0002e2f-6cb2-412e-a52c-17898e7e2645 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones > Polyprenyl quinols |
| IUPAC Name | 2-[(2E,6E,10E,14E,18Z,22E,26E)-19-(hydroxymethyl)-3,7,11,15,23,27,31-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H70O3/c1-36(2)16-9-17-37(3)18-10-22-40(6)26-14-28-43(35-47)29-15-27-41(7)23-12-21-38(4)19-11-20-39(5)24-13-25-42(8)30-31-44-34-45(48)32-33-46(44)49/h16,18-19,23-24,26,29-30,32-34,47-49H,9-15,17,20-22,25,27-28,31,35H2,1-8H3/b37-18+,38-19+,39-24+,40-26+,41-23+,42-30+,43-29- |
| InChI Key | XLDYHBQVTLATGU-UUGNECAMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H70O3 |
| Molecular Weight | 671.00 g/mol |
| Exact Mass | 670.53249609 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 14.90 |
| Atomic LogP (AlogP) | 13.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of 2-[(2E,6E,10E,14E,18Z,22E,26E)-19-(hydroxymethyl)-3,7,11,15,23,27,31-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/df0ce1c0-853b-11ee-aad0-b512b20f283f.jpg "2D Structure of 2-[(2E,6E,10E,14E,18Z,22E,26E)-19-(hydroxymethyl)-3,7,11,15,23,27,31-heptamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.8203 | 82.03% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8858 | 88.58% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | + | 0.8877 | 88.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9530 | 95.30% |
| P-glycoprotein inhibitior | + | 0.7504 | 75.04% |
| P-glycoprotein substrate | - | 0.7925 | 79.25% |
| CYP3A4 substrate | - | 0.5243 | 52.43% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.6650 | 66.50% |
| CYP3A4 inhibition | + | 0.8495 | 84.95% |
| CYP2C9 inhibition | + | 0.5129 | 51.29% |
| CYP2C19 inhibition | + | 0.5645 | 56.45% |
| CYP2D6 inhibition | - | 0.7199 | 71.99% |
| CYP1A2 inhibition | + | 0.8593 | 85.93% |
| CYP2C8 inhibition | - | 0.6863 | 68.63% |
| CYP inhibitory promiscuity | + | 0.6359 | 63.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7650 | 76.50% |
| Carcinogenicity (trinary) | Non-required | 0.7027 | 70.27% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.8906 | 89.06% |
| Skin irritation | - | 0.7612 | 76.12% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7983 | 79.83% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6052 | 60.52% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4506 | 45.06% |
| Acute Oral Toxicity (c) | III | 0.5836 | 58.36% |
| Estrogen receptor binding | + | 0.7695 | 76.95% |
| Androgen receptor binding | + | 0.6573 | 65.73% |
| Thyroid receptor binding | - | 0.5443 | 54.43% |
| Glucocorticoid receptor binding | + | 0.6367 | 63.67% |
| Aromatase binding | - | 0.5546 | 55.46% |
| PPAR gamma | + | 0.7011 | 70.11% |
| Honey bee toxicity | - | 0.8806 | 88.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 98.53% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.65% | 92.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.59% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.21% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.32% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.47% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.32% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.65% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.02% | 95.56% |
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 | 6520071 |
| LOTUS | LTS0207475 |
| wikiData | Q105329918 |