Globostellatic acid A
| Internal ID | 56f49194-4062-4f92-9b01-e53ec241ef4a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-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/C32H44O7/c1-19(10-9-15-29(4,5)38)11-12-22(34)20(2)27-23(35)18-25-30(6)17-14-26(39-21(3)33)32(8,28(36)37)24(30)13-16-31(25,27)7/h9-12,15,24-26,38H,13-14,16-18H2,1-8H3,(H,36,37)/b12-11+,15-9+,19-10+,27-20+/t24-,25+,26-,30+,31+,32-/m1/s1 |
| InChI Key | FCEBMUDWBVZUAU-JZOYBAOCSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C32H44O7 |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| CHEBI:72301 |
| (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid |
| CHEMBL524184 |
| Q27139889 |
| (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.7590 | 75.90% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8435 | 84.35% |
| OATP2B1 inhibitior | - | 0.5725 | 57.25% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | - | 0.3306 | 33.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9931 | 99.31% |
| P-glycoprotein inhibitior | + | 0.8154 | 81.54% |
| P-glycoprotein substrate | - | 0.6818 | 68.18% |
| CYP3A4 substrate | + | 0.7034 | 70.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9220 | 92.20% |
| CYP3A4 inhibition | - | 0.8486 | 84.86% |
| CYP2C9 inhibition | - | 0.8590 | 85.90% |
| CYP2C19 inhibition | - | 0.9196 | 91.96% |
| CYP2D6 inhibition | - | 0.9598 | 95.98% |
| CYP1A2 inhibition | - | 0.5652 | 56.52% |
| CYP2C8 inhibition | + | 0.4753 | 47.53% |
| CYP inhibitory promiscuity | - | 0.8810 | 88.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5903 | 59.03% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9246 | 92.46% |
| Skin irritation | + | 0.6690 | 66.90% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7961 | 79.61% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6698 | 66.98% |
| skin sensitisation | - | 0.6534 | 65.34% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.7068 | 70.68% |
| Estrogen receptor binding | + | 0.8125 | 81.25% |
| Androgen receptor binding | + | 0.5982 | 59.82% |
| Thyroid receptor binding | + | 0.6545 | 65.45% |
| Glucocorticoid receptor binding | + | 0.8067 | 80.67% |
| Aromatase binding | + | 0.7326 | 73.26% |
| PPAR gamma | + | 0.7033 | 70.33% |
| Honey bee toxicity | - | 0.7818 | 78.18% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.29% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.04% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.54% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.38% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.57% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.44% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.46% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.13% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.49% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 83.74% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.11% | 98.10% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.20% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.12% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.11% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.95% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.52% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.39% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.40% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10530497 |
| LOTUS | LTS0168616 |
| wikiData | Q27139889 |