(+)-Junceellolide A
| Internal ID | 22cc5dea-0e35-4a13-816b-3606442f7652 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,3S,7S,8R,9R,11R,14S,17R)-2,9-diacetyloxy-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O10/c1-12-8-9-18(32-15(4)27)24(7)20(33-16(5)28)11-25(31)13(2)10-19-26(36-25,14(3)23(30)35-19)22(21(12)24)34-17(6)29/h14,18-22,31H,1-2,8-11H2,3-7H3/t14-,18-,19-,20+,21+,22+,24+,25+,26-/m0/s1 |
| InChI Key | FEGUXTUQYWIFOM-DMIBOMRGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H34O10 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL2368532 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.6928 | 69.28% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8002 | 80.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8610 | 86.10% |
| OATP1B3 inhibitior | - | 0.2742 | 27.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7271 | 72.71% |
| BSEP inhibitior | - | 0.4927 | 49.27% |
| P-glycoprotein inhibitior | + | 0.6974 | 69.74% |
| P-glycoprotein substrate | - | 0.6543 | 65.43% |
| CYP3A4 substrate | + | 0.6897 | 68.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.6532 | 65.32% |
| CYP2C9 inhibition | - | 0.9158 | 91.58% |
| CYP2C19 inhibition | - | 0.9099 | 90.99% |
| CYP2D6 inhibition | - | 0.9547 | 95.47% |
| CYP1A2 inhibition | - | 0.8328 | 83.28% |
| CYP2C8 inhibition | - | 0.5979 | 59.79% |
| CYP inhibitory promiscuity | - | 0.9680 | 96.80% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5440 | 54.40% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8580 | 85.80% |
| Skin irritation | + | 0.5435 | 54.35% |
| Skin corrosion | - | 0.8830 | 88.30% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4366 | 43.66% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6607 | 66.07% |
| skin sensitisation | - | 0.8060 | 80.60% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7240 | 72.40% |
| Acute Oral Toxicity (c) | I | 0.3741 | 37.41% |
| Estrogen receptor binding | + | 0.8066 | 80.66% |
| Androgen receptor binding | + | 0.6963 | 69.63% |
| Thyroid receptor binding | + | 0.5700 | 57.00% |
| Glucocorticoid receptor binding | + | 0.8017 | 80.17% |
| Aromatase binding | + | 0.6477 | 64.77% |
| PPAR gamma | + | 0.7285 | 72.85% |
| Honey bee toxicity | - | 0.7288 | 72.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
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 | 91.57% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.41% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.89% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.15% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.91% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.70% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.92% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.23% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.24% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.66% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.61% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.28% | 92.50% |
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 | 73352893 |
| LOTUS | LTS0204852 |
| wikiData | Q104993959 |