Gagunin F
| Internal ID | a1dbbce8-8b9b-4d21-b7dd-dfb68895e4cc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-8-acetyloxy-4,6-di(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H54O9/c1-10-13-25(36)41-23-17-34(9)24(42-26(37)14-11-2)18-33(8)22(29(34)28(23)19(4)5)16-20(6)31(40-21(7)35)30(39)32(33)43-27(38)15-12-3/h16,19,22-24,28-32,39H,10-15,17-18H2,1-9H3/t22-,23+,24+,28+,29+,30+,31+,32-,33-,34+/m1/s1 |
| InChI Key | XYWGGCAKJMPSFJ-VJHQNTRZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H54O9 |
| Molecular Weight | 606.80 g/mol |
| Exact Mass | 606.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| CHEMBL471798 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | - | 0.7672 | 76.72% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7557 | 75.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8720 | 87.20% |
| OATP1B3 inhibitior | + | 0.8990 | 89.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9469 | 94.69% |
| P-glycoprotein inhibitior | + | 0.8312 | 83.12% |
| P-glycoprotein substrate | + | 0.6193 | 61.93% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7314 | 73.14% |
| CYP2C9 inhibition | - | 0.6393 | 63.93% |
| CYP2C19 inhibition | - | 0.7270 | 72.70% |
| CYP2D6 inhibition | - | 0.9216 | 92.16% |
| CYP1A2 inhibition | - | 0.6833 | 68.33% |
| CYP2C8 inhibition | + | 0.5184 | 51.84% |
| CYP inhibitory promiscuity | - | 0.8621 | 86.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6266 | 62.66% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | + | 0.6222 | 62.22% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4768 | 47.68% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.7396 | 73.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7258 | 72.58% |
| Acute Oral Toxicity (c) | III | 0.4379 | 43.79% |
| Estrogen receptor binding | + | 0.7920 | 79.20% |
| Androgen receptor binding | + | 0.6243 | 62.43% |
| Thyroid receptor binding | - | 0.5387 | 53.87% |
| Glucocorticoid receptor binding | + | 0.7746 | 77.46% |
| Aromatase binding | + | 0.7293 | 72.93% |
| PPAR gamma | + | 0.7086 | 70.86% |
| Honey bee toxicity | - | 0.7200 | 72.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 98.84% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.80% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.62% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.40% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.36% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.15% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.91% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.83% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.81% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.08% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.89% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.74% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.42% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.15% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.80% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11114711 |
| LOTUS | LTS0106477 |
| wikiData | Q105344709 |