Albatrelin F
| Internal ID | 1ff0d7cf-31b8-4821-b050-9947e773b575 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,10a-dihydroxy-3,6,9-trimethyl-6b-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-[1]benzofuro[2,3-f]chromene-7,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H58O6/c1-28(2)15-11-17-30(5)19-13-20-32(7)22-26-43-36(45)27-33(8)41(47)44(43,48)50-39-35-23-25-42(10,49-40(35)38(46)34(9)37(39)43)24-14-21-31(6)18-12-16-29(3)4/h15-16,19,21-23,25,27,46,48H,11-14,17-18,20,24,26H2,1-10H3/b30-19+,31-21+,32-22+/t42-,43?,44?/m1/s1 |
| InChI Key | BIIBZAQPPUWOPA-NGFJZNNZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H58O6 |
| Molecular Weight | 682.90 g/mol |
| Exact Mass | 682.42333957 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 11.10 |
| Atomic LogP (AlogP) | 10.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| CHEMBL2332224 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.7988 | 79.88% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8282 | 82.82% |
| OATP2B1 inhibitior | - | 0.5701 | 57.01% |
| OATP1B1 inhibitior | + | 0.7126 | 71.26% |
| OATP1B3 inhibitior | - | 0.5188 | 51.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8476 | 84.76% |
| P-glycoprotein substrate | + | 0.6060 | 60.60% |
| CYP3A4 substrate | + | 0.6896 | 68.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8361 | 83.61% |
| CYP3A4 inhibition | - | 0.6434 | 64.34% |
| CYP2C9 inhibition | - | 0.6773 | 67.73% |
| CYP2C19 inhibition | - | 0.7543 | 75.43% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.5218 | 52.18% |
| CYP2C8 inhibition | + | 0.6209 | 62.09% |
| CYP inhibitory promiscuity | - | 0.7997 | 79.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5103 | 51.03% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.6239 | 62.39% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4143 | 41.43% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5131 | 51.31% |
| skin sensitisation | - | 0.7947 | 79.47% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7630 | 76.30% |
| Acute Oral Toxicity (c) | I | 0.4717 | 47.17% |
| Estrogen receptor binding | + | 0.8518 | 85.18% |
| Androgen receptor binding | + | 0.7417 | 74.17% |
| Thyroid receptor binding | + | 0.6607 | 66.07% |
| Glucocorticoid receptor binding | + | 0.8322 | 83.22% |
| Aromatase binding | + | 0.6803 | 68.03% |
| PPAR gamma | + | 0.7099 | 70.99% |
| Honey bee toxicity | - | 0.7574 | 75.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 99.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.79% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.58% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.79% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.49% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.97% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.77% | 92.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.17% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.22% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.96% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.05% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71524353 |
| LOTUS | LTS0004894 |
| wikiData | Q77377052 |