Albatrelin A
| Internal ID | fa25d4c3-6a26-428d-a81b-defd72426de4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-19(5)23(24(27)28-6)22(26)15-21(20)25/h9,11,13,15,25-26H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+ |
| InChI Key | XISGBSYLXCXJCJ-OUBUNXTGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O4 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| methyl 4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate |
| methyl 4,6-dihydroxy-2-methyl-3-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl)benzoate |
| Methyl 4,6-dihydroxy-2-methyl-3-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzoic acid |
| Methyl 4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid |
| RefChem:110534 |
| 1417805-15-2 |
| orb1683204 |
| CHEMBL2332228 |
| CHEBI:203794 |
| AKOS040761329 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.6034 | 60.34% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8560 | 85.60% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8372 | 83.72% |
| OATP1B3 inhibitior | + | 0.8683 | 86.83% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8010 | 80.10% |
| P-glycoprotein inhibitior | + | 0.6714 | 67.14% |
| P-glycoprotein substrate | - | 0.8512 | 85.12% |
| CYP3A4 substrate | + | 0.5053 | 50.53% |
| CYP2C9 substrate | - | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.5088 | 50.88% |
| CYP2C9 inhibition | + | 0.6296 | 62.96% |
| CYP2C19 inhibition | + | 0.7129 | 71.29% |
| CYP2D6 inhibition | - | 0.8382 | 83.82% |
| CYP1A2 inhibition | + | 0.6578 | 65.78% |
| CYP2C8 inhibition | - | 0.6129 | 61.29% |
| CYP inhibitory promiscuity | - | 0.5713 | 57.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7905 | 79.05% |
| Carcinogenicity (trinary) | Non-required | 0.7512 | 75.12% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8083 | 80.83% |
| Skin irritation | - | 0.7760 | 77.60% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8195 | 81.95% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5812 | 58.12% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7102 | 71.02% |
| Acute Oral Toxicity (c) | III | 0.4260 | 42.60% |
| Estrogen receptor binding | + | 0.7996 | 79.96% |
| Androgen receptor binding | - | 0.5120 | 51.20% |
| Thyroid receptor binding | + | 0.6726 | 67.26% |
| Glucocorticoid receptor binding | + | 0.7680 | 76.80% |
| Aromatase binding | + | 0.7407 | 74.07% |
| PPAR gamma | + | 0.8345 | 83.45% |
| Honey bee toxicity | - | 0.8909 | 89.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.18% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.07% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.64% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.13% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.33% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.00% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.60% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.82% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.40% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.83% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.37% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.70% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.28% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.88% | 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 | 71524348 |
| LOTUS | LTS0135566 |
| wikiData | Q77380988 |