Albatrelin C
| Internal ID | f4e365ed-9329-4c9f-91fd-2379630a8815 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,5-dimethylchromen-7-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-20-18(4)14-19(23)15-21(20)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10+/t22-/m1/s1 |
| InChI Key | QJCFVYYUAJZBKT-IHSQGBLNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O2 |
| Molecular Weight | 326.50 g/mol |
| Exact Mass | 326.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,5-dimethylchromen-7-ol |
| (2R)-2-((3E)-4,8-dimethylnona-3,7-dienyl)-2,5-dimethylchromen-7-ol |
| RefChem:110536 |
| 1417805-17-4 |
| orb1683203 |
| CHEMBL2332227 |
| CHEBI:216760 |
| AKOS040761330 |
| H62934 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8287 | 82.87% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5402 | 54.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8310 | 83.10% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8368 | 83.68% |
| P-glycoprotein inhibitior | - | 0.5375 | 53.75% |
| P-glycoprotein substrate | - | 0.7216 | 72.16% |
| CYP3A4 substrate | + | 0.5912 | 59.12% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | + | 0.4032 | 40.32% |
| CYP3A4 inhibition | - | 0.7570 | 75.70% |
| CYP2C9 inhibition | - | 0.7451 | 74.51% |
| CYP2C19 inhibition | + | 0.5736 | 57.36% |
| CYP2D6 inhibition | - | 0.8589 | 85.89% |
| CYP1A2 inhibition | + | 0.5280 | 52.80% |
| CYP2C8 inhibition | + | 0.5326 | 53.26% |
| CYP inhibitory promiscuity | - | 0.5516 | 55.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7081 | 70.81% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.7139 | 71.39% |
| Skin irritation | - | 0.7391 | 73.91% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7949 | 79.49% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5925 | 59.25% |
| skin sensitisation | - | 0.5490 | 54.90% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4544 | 45.44% |
| Acute Oral Toxicity (c) | III | 0.7702 | 77.02% |
| Estrogen receptor binding | + | 0.7321 | 73.21% |
| Androgen receptor binding | - | 0.5790 | 57.90% |
| Thyroid receptor binding | + | 0.7659 | 76.59% |
| Glucocorticoid receptor binding | - | 0.4722 | 47.22% |
| Aromatase binding | + | 0.7513 | 75.13% |
| PPAR gamma | + | 0.8835 | 88.35% |
| Honey bee toxicity | - | 0.7708 | 77.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9768 | 97.68% |
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 | 99.03% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.48% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.93% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.44% | 92.08% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.34% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.39% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.98% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.79% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.55% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.78% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.54% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.00% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.08% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.19% | 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 | 71524350 |
| LOTUS | LTS0161541 |
| wikiData | Q77499790 |