Gagunin O
| Internal ID | e3ca1c03-cf51-4311-8400-01415434c687 |
| 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)-8-acetyloxy-2,3,6-tri(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H60O11/c1-11-15-26(40)46-25-20-37(9)24(19-22(7)33(45-23(8)39)32(44)35(37)48-28(42)17-13-3)31-30(21(5)6)34(47-27(41)16-12-2)36(38(25,31)10)49-29(43)18-14-4/h19,21,24-25,30-36,44H,11-18,20H2,1-10H3/t24-,25+,30-,31+,32+,33+,34-,35-,36+,37-,38+/m1/s1 |
| InChI Key | MIKVSZXTTYIXJT-RLZBCHFNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C38H60O11 |
| Molecular Weight | 692.90 g/mol |
| Exact Mass | 692.41356273 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.02 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| CHEMBL502954 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.8054 | 80.54% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7354 | 73.54% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8521 | 85.21% |
| OATP1B3 inhibitior | + | 0.8968 | 89.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9560 | 95.60% |
| P-glycoprotein inhibitior | + | 0.8360 | 83.60% |
| P-glycoprotein substrate | + | 0.6265 | 62.65% |
| CYP3A4 substrate | + | 0.6629 | 66.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8081 | 80.81% |
| CYP2C9 inhibition | - | 0.6888 | 68.88% |
| CYP2C19 inhibition | - | 0.7666 | 76.66% |
| CYP2D6 inhibition | - | 0.9020 | 90.20% |
| CYP1A2 inhibition | - | 0.7349 | 73.49% |
| CYP2C8 inhibition | + | 0.4872 | 48.72% |
| CYP inhibitory promiscuity | - | 0.8527 | 85.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6141 | 61.41% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | + | 0.5405 | 54.05% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.7346 | 73.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.6839 | 68.39% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8133 | 81.33% |
| Acute Oral Toxicity (c) | III | 0.4763 | 47.63% |
| Estrogen receptor binding | + | 0.7581 | 75.81% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | - | 0.5169 | 51.69% |
| Glucocorticoid receptor binding | + | 0.7601 | 76.01% |
| Aromatase binding | + | 0.6979 | 69.79% |
| PPAR gamma | + | 0.7100 | 71.00% |
| Honey bee toxicity | - | 0.7214 | 72.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 99.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.46% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.94% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.89% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.70% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.46% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.98% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.98% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.44% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.57% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.39% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.27% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.09% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.91% | 82.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.60% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.21% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.67% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.49% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.29% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.96% | 94.00% |
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 | 25135805 |
| LOTUS | LTS0244973 |
| wikiData | Q105165050 |