(3S,5S)-alpinikatin
| Internal ID | 1d29b6cb-de7c-41b0-80cb-33593549dce9 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (E,3S,5S)-7-(4-hydroxyphenyl)-1-phenylhept-1-ene-3,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-8,10-12,18-22H,9,13-14H2/b12-8+/t18-,19+/m1/s1 |
| InChI Key | AYBIGQXPQKLLGC-MQESYYLESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H22O3 |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEBI:69567 |
| CHEMBL1928035 |
| Q27137910 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | - | 0.6060 | 60.60% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.9143 | 91.43% |
| Subcellular localzation | Mitochondria | 0.8101 | 81.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8544 | 85.44% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.7565 | 75.65% |
| P-glycoprotein inhibitior | - | 0.8473 | 84.73% |
| P-glycoprotein substrate | - | 0.6940 | 69.40% |
| CYP3A4 substrate | - | 0.5478 | 54.78% |
| CYP2C9 substrate | + | 0.5799 | 57.99% |
| CYP2D6 substrate | + | 0.3626 | 36.26% |
| CYP3A4 inhibition | + | 0.7424 | 74.24% |
| CYP2C9 inhibition | - | 0.6207 | 62.07% |
| CYP2C19 inhibition | + | 0.6449 | 64.49% |
| CYP2D6 inhibition | - | 0.8385 | 83.85% |
| CYP1A2 inhibition | + | 0.5535 | 55.35% |
| CYP2C8 inhibition | + | 0.7393 | 73.93% |
| CYP inhibitory promiscuity | + | 0.6830 | 68.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8239 | 82.39% |
| Carcinogenicity (trinary) | Non-required | 0.5533 | 55.33% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | - | 0.5328 | 53.28% |
| Skin irritation | - | 0.5888 | 58.88% |
| Skin corrosion | - | 0.8404 | 84.04% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6970 | 69.70% |
| Micronuclear | - | 0.8041 | 80.41% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5195 | 51.95% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8857 | 88.57% |
| Acute Oral Toxicity (c) | III | 0.7321 | 73.21% |
| Estrogen receptor binding | + | 0.8866 | 88.66% |
| Androgen receptor binding | + | 0.8868 | 88.68% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5225 | 52.25% |
| Aromatase binding | + | 0.6482 | 64.82% |
| PPAR gamma | + | 0.7661 | 76.61% |
| Honey bee toxicity | - | 0.7430 | 74.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9173 | 91.73% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 98.23% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.62% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.39% | 98.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.41% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.22% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.14% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.08% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.41% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.19% | 91.71% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.95% | 94.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.75% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.31% | 96.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.01% | 93.99% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.67% | 93.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.52% | 94.73% |
| CHEMBL3761 | Q9HCG7 | Beta-glucosidase | 80.73% | 99.00% |
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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| PubChem | 56601077 |
| LOTUS | LTS0250871 |
| wikiData | Q27137910 |