Ganoboninketal C
| Internal ID | 5b95188f-3521-440f-9c30-93eec3918bd9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl 3-[(1S,1'S,4R,4'S,5S,6S,8S,9S,10R,13R)-8-acetyloxy-1'-ethyl-4',5,10-trimethyl-3-oxo-6-prop-1-en-2-ylspiro[15-oxatetracyclo[7.4.2.01,10.04,9]pentadecane-13,3'-2,7-dioxabicyclo[2.2.1]heptane]-5-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O8/c1-9-30-14-13-28(7,39-30)31(40-30)15-12-27(6)29(31)17-22(34)25-26(5,11-10-24(35)36-8)21(19(2)3)16-23(38-20(4)33)32(25,27)37-18-29/h21,23,25H,2,9-18H2,1,3-8H3/t21-,23-,25+,26-,27+,28-,29+,30-,31-,32-/m0/s1 |
| InChI Key | ZDSCEDBLFYKSDB-JXYXQROOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H46O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| CHEMBL3326236 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.6920 | 69.20% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7321 | 73.21% |
| OATP2B1 inhibitior | - | 0.7220 | 72.20% |
| OATP1B1 inhibitior | + | 0.8276 | 82.76% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9637 | 96.37% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.6159 | 61.59% |
| CYP3A4 substrate | + | 0.7066 | 70.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7044 | 70.44% |
| CYP2C9 inhibition | - | 0.8781 | 87.81% |
| CYP2C19 inhibition | - | 0.8225 | 82.25% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.8067 | 80.67% |
| CYP2C8 inhibition | + | 0.6723 | 67.23% |
| CYP inhibitory promiscuity | - | 0.7678 | 76.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5992 | 59.92% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8619 | 86.19% |
| Skin irritation | - | 0.5799 | 57.99% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4290 | 42.90% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5415 | 54.15% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.8562 | 85.62% |
| Acute Oral Toxicity (c) | III | 0.3768 | 37.68% |
| Estrogen receptor binding | + | 0.7226 | 72.26% |
| Androgen receptor binding | + | 0.7589 | 75.89% |
| Thyroid receptor binding | + | 0.5476 | 54.76% |
| Glucocorticoid receptor binding | + | 0.7821 | 78.21% |
| Aromatase binding | + | 0.7768 | 77.68% |
| PPAR gamma | + | 0.6806 | 68.06% |
| Honey bee toxicity | - | 0.6200 | 62.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 98.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.03% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.81% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.70% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.36% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.37% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.58% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.58% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.98% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.80% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.22% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.72% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.17% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.67% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.97% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.66% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.53% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.50% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.02% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.70% | 98.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.39% | 93.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.39% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 80.61% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.56% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.35% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.33% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 118711498 |
| LOTUS | LTS0120106 |
| wikiData | Q75062162 |