Junceellolide D
| Internal ID | fcd26e09-7d71-4018-b3cd-cbb16a3096d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O11/c1-13-9-10-21(36-17(5)30)27(8)22(37-18(6)31)12-20(35-16(4)29)14(2)11-23-28(34,15(3)26(33)39-23)25(24(13)27)38-19(7)32/h11,15,20-25,34H,1,9-10,12H2,2-8H3/b14-11-/t15-,20+,21-,22-,23-,24+,25-,27+,28+/m0/s1 |
| InChI Key | XTGNVOVMNXBAIQ-HCVIEBOXSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H38O11 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| ((1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo(11.4.0.03,7)heptadec-8-en-14-yl) acetate |
| [(1S,2S,3R,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate |
| RefChem:150621 |
| 121798-81-0 |
| CHEMBL455090 |
| SCHEMBL29846237 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.6720 | 67.20% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7045 | 70.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8765 | 87.65% |
| OATP1B3 inhibitior | + | 0.7965 | 79.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.8477 | 84.77% |
| P-glycoprotein inhibitior | + | 0.8199 | 81.99% |
| P-glycoprotein substrate | - | 0.6329 | 63.29% |
| CYP3A4 substrate | + | 0.6941 | 69.41% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.7788 | 77.88% |
| CYP2C9 inhibition | - | 0.9246 | 92.46% |
| CYP2C19 inhibition | - | 0.8816 | 88.16% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.5194 | 51.94% |
| CYP2C8 inhibition | + | 0.5201 | 52.01% |
| CYP inhibitory promiscuity | - | 0.9510 | 95.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5654 | 56.54% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.8520 | 85.20% |
| Skin irritation | + | 0.5547 | 55.47% |
| Skin corrosion | - | 0.8241 | 82.41% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5321 | 53.21% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6410 | 64.10% |
| skin sensitisation | - | 0.7210 | 72.10% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5720 | 57.20% |
| Acute Oral Toxicity (c) | III | 0.4876 | 48.76% |
| Estrogen receptor binding | + | 0.8141 | 81.41% |
| Androgen receptor binding | + | 0.6452 | 64.52% |
| Thyroid receptor binding | + | 0.5146 | 51.46% |
| Glucocorticoid receptor binding | + | 0.8125 | 81.25% |
| Aromatase binding | + | 0.6147 | 61.47% |
| PPAR gamma | + | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.7060 | 70.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 | 93.86% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.42% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.02% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.88% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.65% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.92% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.17% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.97% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.97% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.97% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.74% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.03% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.54% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.95% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.67% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44558970 |
| LOTUS | LTS0112576 |
| wikiData | Q104401503 |