Globostellatic acid L, M
| Internal ID | 9351596e-a12b-4a30-8e6d-b3bbb9fdd7ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E)-9,10-dihydroxy-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/C30H44O6/c1-18(11-12-23(32)27(3,4)36)9-8-10-19(2)25-20(31)17-22-28(5)16-14-24(33)30(7,26(34)35)21(28)13-15-29(22,25)6/h8-12,21-24,32-33,36H,13-17H2,1-7H3,(H,34,35)/b10-8+,12-11+,18-9+,25-19-/t21-,22+,23?,24-,28+,29+,30-/m1/s1 |
| InChI Key | BFXURJMJLCLDTO-GJWGMHSMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEMBL494451 |
| InChI=1/C30H44O6/c1-18(11-12-23(32)27(3,4)36)9-8-10-19(2)25-20(31)17-22-28(5)16-14-24(33)30(7,26(34)35)21(28)13-15-29(22,25)6/h8-12,21-24,32-33,36H,13-17H2,1-7H3,(H,34,35)/b10-8+,12-11+,18-9+,25-19-/t21-,22+,23?,24-,28+,29+,30-/m1/s |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | - | 0.7373 | 73.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7903 | 79.03% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | - | 0.3440 | 34.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6853 | 68.53% |
| BSEP inhibitior | + | 0.9686 | 96.86% |
| P-glycoprotein inhibitior | + | 0.6469 | 64.69% |
| P-glycoprotein substrate | - | 0.5457 | 54.57% |
| CYP3A4 substrate | + | 0.7023 | 70.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9104 | 91.04% |
| CYP3A4 inhibition | - | 0.8680 | 86.80% |
| CYP2C9 inhibition | - | 0.8257 | 82.57% |
| CYP2C19 inhibition | - | 0.8442 | 84.42% |
| CYP2D6 inhibition | - | 0.9593 | 95.93% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | - | 0.5933 | 59.33% |
| CYP inhibitory promiscuity | - | 0.9691 | 96.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6519 | 65.19% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9247 | 92.47% |
| Skin irritation | + | 0.6524 | 65.24% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6893 | 68.93% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| skin sensitisation | - | 0.7192 | 71.92% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7244 | 72.44% |
| Acute Oral Toxicity (c) | I | 0.7269 | 72.69% |
| Estrogen receptor binding | + | 0.7616 | 76.16% |
| Androgen receptor binding | + | 0.5569 | 55.69% |
| Thyroid receptor binding | + | 0.6945 | 69.45% |
| Glucocorticoid receptor binding | + | 0.6688 | 66.88% |
| Aromatase binding | + | 0.7023 | 70.23% |
| PPAR gamma | + | 0.6387 | 63.87% |
| Honey bee toxicity | - | 0.7741 | 77.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.96% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.31% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.83% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.43% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.33% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.55% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.91% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.98% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.47% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.81% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.49% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 82.48% | 97.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.46% | 97.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.02% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.99% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.83% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.18% | 94.45% |
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 | 11547849 |
| LOTUS | LTS0098908 |
| wikiData | Q104935033 |