Globostellatic Acid H, I
| Internal ID | 7a3f0ddb-2b26-4e89-8a41-8ded10685d33 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E)-9-ethoxy-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-7-hydroxy-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O6/c1-9-38-26(29(4,5)37)14-13-20(2)11-10-12-21(3)27-22(33)19-24-30(6)18-16-25(34)32(8,28(35)36)23(30)15-17-31(24,27)7/h10-14,23-26,34,37H,9,15-19H2,1-8H3,(H,35,36)/b12-10+,14-13+,20-11+,27-21-/t23-,24+,25-,26?,30+,31+,32-/m1/s1 |
| InChI Key | KVCMGGNWBHHERQ-MNWCRUSSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H48O6 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| CHEMBL495471 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.7434 | 74.34% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8433 | 84.33% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8432 | 84.32% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7525 | 75.25% |
| BSEP inhibitior | + | 0.9816 | 98.16% |
| P-glycoprotein inhibitior | + | 0.7474 | 74.74% |
| P-glycoprotein substrate | + | 0.5082 | 50.82% |
| CYP3A4 substrate | + | 0.7168 | 71.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9117 | 91.17% |
| CYP3A4 inhibition | - | 0.8191 | 81.91% |
| CYP2C9 inhibition | - | 0.6473 | 64.73% |
| CYP2C19 inhibition | - | 0.9032 | 90.32% |
| CYP2D6 inhibition | - | 0.9293 | 92.93% |
| CYP1A2 inhibition | - | 0.9395 | 93.95% |
| CYP2C8 inhibition | + | 0.4941 | 49.41% |
| CYP inhibitory promiscuity | - | 0.7961 | 79.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6875 | 68.75% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9247 | 92.47% |
| Skin irritation | + | 0.6319 | 63.19% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7019 | 70.19% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6340 | 63.40% |
| skin sensitisation | - | 0.8925 | 89.25% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5730 | 57.30% |
| Acute Oral Toxicity (c) | III | 0.4527 | 45.27% |
| Estrogen receptor binding | + | 0.7697 | 76.97% |
| Androgen receptor binding | + | 0.5884 | 58.84% |
| Thyroid receptor binding | + | 0.6603 | 66.03% |
| Glucocorticoid receptor binding | + | 0.6810 | 68.10% |
| Aromatase binding | + | 0.6970 | 69.70% |
| PPAR gamma | + | 0.6142 | 61.42% |
| Honey bee toxicity | - | 0.7634 | 76.34% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.22% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.03% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.16% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.08% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.39% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.47% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.83% | 99.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.68% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.15% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.79% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.56% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.45% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.95% | 85.31% |
| CHEMBL5028 | O14672 | ADAM10 | 81.73% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.61% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.51% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.89% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.58% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.40% | 100.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.06% | 86.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11720672 |
| LOTUS | LTS0023243 |
| wikiData | Q105146455 |