2-(14,15-Dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-5-methylcyclohexa-2,5-diene-1,4-dione
| Internal ID | 6e0aaaf7-67e3-4f3d-9ee2-9a3ecdc2695d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-5-methylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O4/c1-19(10-8-12-21(3)14-16-26(30)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)22(4)17-25(23)29/h9,12-13,17-18,26,30-31H,7-8,10-11,14-16H2,1-6H3 |
| InChI Key | BIWLGTXOHXWEFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.5626 | 56.26% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8629 | 86.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9387 | 93.87% |
| P-glycoprotein inhibitior | + | 0.7155 | 71.55% |
| P-glycoprotein substrate | - | 0.7795 | 77.95% |
| CYP3A4 substrate | + | 0.5592 | 55.92% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.7091 | 70.91% |
| CYP2C9 inhibition | - | 0.8691 | 86.91% |
| CYP2C19 inhibition | - | 0.8350 | 83.50% |
| CYP2D6 inhibition | - | 0.9025 | 90.25% |
| CYP1A2 inhibition | - | 0.9257 | 92.57% |
| CYP2C8 inhibition | - | 0.9130 | 91.30% |
| CYP inhibitory promiscuity | - | 0.9644 | 96.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7271 | 72.71% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | + | 0.4896 | 48.96% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8692 | 86.92% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5178 | 51.78% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6383 | 63.83% |
| Acute Oral Toxicity (c) | III | 0.6210 | 62.10% |
| Estrogen receptor binding | + | 0.5873 | 58.73% |
| Androgen receptor binding | - | 0.6436 | 64.36% |
| Thyroid receptor binding | + | 0.7053 | 70.53% |
| Glucocorticoid receptor binding | + | 0.6283 | 62.83% |
| Aromatase binding | + | 0.5576 | 55.76% |
| PPAR gamma | + | 0.6730 | 67.30% |
| Honey bee toxicity | - | 0.8184 | 81.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.19% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.15% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.88% | 94.73% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.73% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.36% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.78% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.39% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.96% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.03% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.53% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.61% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75149545 |
| LOTUS | LTS0214873 |
| wikiData | Q104936851 |