Hydroxyphytofluene
| Internal ID | 677a78fb-829a-46db-93a5-3b8f5c34dd54 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,22,26,30-nonaen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H64O/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/h11-12,15,19-21,24-27,30,41H,13-14,16-18,22-23,28-29,31-32H2,1-10H3/b12-11+,24-15+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ |
| InChI Key | CQOHINZSZJTFLS-FEBKVIDOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H64O |
| Molecular Weight | 560.90 g/mol |
| Exact Mass | 560.495716661 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 14.10 |
| Atomic LogP (AlogP) | 12.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 20 |
| Phytofluenol |
| all-trans-Phytofluenol |
| 29753-46-6 |
| SCHEMBL2836836 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.7559 | 75.59% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.3611 | 36.11% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | + | 0.9609 | 96.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8163 | 81.63% |
| P-glycoprotein substrate | - | 0.7776 | 77.76% |
| CYP3A4 substrate | + | 0.5649 | 56.49% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.7761 | 77.61% |
| CYP3A4 inhibition | - | 0.9100 | 91.00% |
| CYP2C9 inhibition | - | 0.7941 | 79.41% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9470 | 94.70% |
| CYP1A2 inhibition | - | 0.6520 | 65.20% |
| CYP2C8 inhibition | - | 0.8375 | 83.75% |
| CYP inhibitory promiscuity | - | 0.7646 | 76.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6452 | 64.52% |
| Eye corrosion | - | 0.8146 | 81.46% |
| Eye irritation | - | 0.9046 | 90.46% |
| Skin irritation | + | 0.7659 | 76.59% |
| Skin corrosion | - | 0.9749 | 97.49% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8710 | 87.10% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.8176 | 81.76% |
| skin sensitisation | + | 0.8780 | 87.80% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8053 | 80.53% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6123 | 61.23% |
| Acute Oral Toxicity (c) | III | 0.7571 | 75.71% |
| Estrogen receptor binding | + | 0.7879 | 78.79% |
| Androgen receptor binding | - | 0.6190 | 61.90% |
| Thyroid receptor binding | + | 0.6647 | 66.47% |
| Glucocorticoid receptor binding | + | 0.6287 | 62.87% |
| Aromatase binding | - | 0.5488 | 54.88% |
| PPAR gamma | + | 0.6972 | 69.72% |
| Honey bee toxicity | - | 0.8725 | 87.25% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8940 | 89.40% |
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 | 96.15% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.09% | 91.11% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 87.93% | 87.16% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.43% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.10% | 96.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.28% | 99.43% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.88% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.20% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.67% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.99% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.99% | 89.34% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 80.01% | 91.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6443014 |
| LOTUS | LTS0237980 |
| wikiData | Q104968164 |