Gagunin K
| Internal ID | d19a0ee0-347f-410d-ad91-e68645fba119 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] pentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H62O11/c1-11-15-19-30(44)48-34-31(22(5)6)32-25-20-23(7)33(45)35(46-24(8)40)36(49-28(42)17-13-3)38(25,9)21-26(47-27(41)16-12-2)39(32,10)37(34)50-29(43)18-14-4/h20,22,25-26,31-37,45H,11-19,21H2,1-10H3/t25-,26+,31-,32+,33+,34-,35+,36-,37+,38-,39+/m1/s1 |
| InChI Key | INJPRTBCZDYGGA-KONRAZDYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C39H62O11 |
| Molecular Weight | 706.90 g/mol |
| Exact Mass | 706.42921279 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| CHEMBL499960 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.8051 | 80.51% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7181 | 71.81% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8193 | 81.93% |
| OATP1B3 inhibitior | + | 0.9063 | 90.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9418 | 94.18% |
| P-glycoprotein inhibitior | + | 0.8377 | 83.77% |
| P-glycoprotein substrate | + | 0.6444 | 64.44% |
| CYP3A4 substrate | + | 0.6752 | 67.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8153 | 81.53% |
| CYP2C9 inhibition | - | 0.7270 | 72.70% |
| CYP2C19 inhibition | - | 0.8127 | 81.27% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.8208 | 82.08% |
| CYP2C8 inhibition | + | 0.5136 | 51.36% |
| CYP inhibitory promiscuity | - | 0.9113 | 91.13% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6075 | 60.75% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9072 | 90.72% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5989 | 59.89% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | - | 0.6368 | 63.68% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8056 | 80.56% |
| Acute Oral Toxicity (c) | III | 0.4959 | 49.59% |
| Estrogen receptor binding | + | 0.7615 | 76.15% |
| Androgen receptor binding | + | 0.6337 | 63.37% |
| Thyroid receptor binding | - | 0.5225 | 52.25% |
| Glucocorticoid receptor binding | + | 0.7822 | 78.22% |
| Aromatase binding | + | 0.6912 | 69.12% |
| PPAR gamma | + | 0.7024 | 70.24% |
| Honey bee toxicity | - | 0.7933 | 79.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 | 99.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.41% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.07% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.95% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.57% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.93% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.56% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.28% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.64% | 92.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.20% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.89% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.63% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.38% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.20% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.47% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.41% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.39% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.99% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.87% | 97.36% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.86% | 87.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.77% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.56% | 82.50% |
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 | 25135701 |
| LOTUS | LTS0063147 |
| wikiData | Q105116242 |