Amphidinolide J
| Internal ID | aee59bd0-15a9-4e92-aff3-dbbc55a2ecc1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,10S,12Z,15S)-15-[(E,2R)-hept-3-en-2-yl]-10,14-dihydroxy-4,11-dimethyl-5-methylidene-1-oxacyclopentadeca-8,12-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O4/c1-6-7-8-12-19(4)24-22(26)15-14-18(3)21(25)13-10-9-11-17(2)20(5)16-23(27)28-24/h8,10,12-15,18-22,24-26H,2,6-7,9,11,16H2,1,3-5H3/b12-8+,13-10?,15-14-/t18?,19-,20+,21+,22?,24+/m1/s1 |
| InChI Key | UKGXHGYWYJBRHS-UXCFKIQVSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C24H38O4 |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9274 | 92.74% |
| Caco-2 | - | 0.5206 | 52.06% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6336 | 63.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7967 | 79.67% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7182 | 71.82% |
| P-glycoprotein inhibitior | - | 0.5301 | 53.01% |
| P-glycoprotein substrate | - | 0.7091 | 70.91% |
| CYP3A4 substrate | + | 0.5884 | 58.84% |
| CYP2C9 substrate | - | 0.8537 | 85.37% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | + | 0.5795 | 57.95% |
| CYP2C9 inhibition | - | 0.8861 | 88.61% |
| CYP2C19 inhibition | + | 0.5810 | 58.10% |
| CYP2D6 inhibition | - | 0.8738 | 87.38% |
| CYP1A2 inhibition | - | 0.7424 | 74.24% |
| CYP2C8 inhibition | - | 0.6683 | 66.83% |
| CYP inhibitory promiscuity | - | 0.8789 | 87.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8915 | 89.15% |
| Carcinogenicity (trinary) | Non-required | 0.6941 | 69.41% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.9679 | 96.79% |
| Skin irritation | - | 0.5661 | 56.61% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7745 | 77.45% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6828 | 68.28% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.6213 | 62.13% |
| Estrogen receptor binding | + | 0.6500 | 65.00% |
| Androgen receptor binding | - | 0.7150 | 71.50% |
| Thyroid receptor binding | - | 0.4902 | 49.02% |
| Glucocorticoid receptor binding | + | 0.6956 | 69.56% |
| Aromatase binding | - | 0.5319 | 53.19% |
| PPAR gamma | - | 0.5504 | 55.04% |
| Honey bee toxicity | - | 0.8057 | 80.57% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 98.36% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.01% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.51% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.63% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.39% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.35% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.22% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.02% | 90.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.32% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.94% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.75% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.29% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.05% | 93.00% |
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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| There are no matching plants. |
| PubChem | 101644808 |
| LOTUS | LTS0096577 |
| wikiData | Q104250762 |