16,17-Dihydrobrachycalyxolide
| Internal ID | 1d5f3f97-4a24-494c-8ccb-34f28c28646f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S,2R,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate |
| SMILES (Canonical) | CCC1C(=O)OC2(C1(CCC3(C(O3)C4C(=C(C(=O)O4)COC(=O)C)C(C2)OC(=O)C(=C)CO)C)O)C |
| SMILES (Isomeric) | CC[C@H]1C(=O)O[C@]2([C@]1(CC[C@@]3([C@H](O3)[C@@H]4C(=C(C(=O)O4)COC(=O)C)[C@H](C2)OC(=O)C(=C)CO)C)O)C |
| InChI | InChI=1S/C25H32O11/c1-6-15-22(30)36-24(5)9-16(33-20(28)12(2)10-26)17-14(11-32-13(3)27)21(29)34-18(17)19-23(4,35-19)7-8-25(15,24)31/h15-16,18-19,26,31H,2,6-11H2,1,3-5H3/t15-,16-,18-,19+,23+,24+,25+/m0/s1 |
| InChI Key | PWMYDLPGNYMRRV-YHPJLETLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H32O11 |
| Molecular Weight | 508.50 g/mol |
| Exact Mass | 508.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| [(1S,2R,4R,7R,8R,11R,13S)-15-(Acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | - | 0.6700 | 67.00% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7203 | 72.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9388 | 93.88% |
| P-glycoprotein inhibitior | + | 0.7002 | 70.02% |
| P-glycoprotein substrate | + | 0.6062 | 60.62% |
| CYP3A4 substrate | + | 0.6970 | 69.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | + | 0.7174 | 71.74% |
| CYP2C9 inhibition | - | 0.6780 | 67.80% |
| CYP2C19 inhibition | - | 0.8290 | 82.90% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.7747 | 77.47% |
| CYP2C8 inhibition | + | 0.5420 | 54.20% |
| CYP inhibitory promiscuity | - | 0.9449 | 94.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4586 | 45.86% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | + | 0.4898 | 48.98% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6282 | 62.82% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5896 | 58.96% |
| skin sensitisation | - | 0.8975 | 89.75% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7529 | 75.29% |
| Acute Oral Toxicity (c) | III | 0.5468 | 54.68% |
| Estrogen receptor binding | + | 0.7332 | 73.32% |
| Androgen receptor binding | + | 0.7413 | 74.13% |
| Thyroid receptor binding | + | 0.5193 | 51.93% |
| Glucocorticoid receptor binding | + | 0.8164 | 81.64% |
| Aromatase binding | + | 0.7430 | 74.30% |
| PPAR gamma | + | 0.6341 | 63.41% |
| Honey bee toxicity | - | 0.6212 | 62.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9748 | 97.48% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.52% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.74% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.71% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.96% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.12% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.29% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.87% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.15% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.13% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.38% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.13% | 95.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.11% | 82.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.33% | 92.62% |
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 | 10368997 |
| LOTUS | LTS0029287 |
| wikiData | Q105215906 |