Globostellatic Acid D
| Internal ID | 09e0e986-f327-4112-a653-a79527f405ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-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/C31H46O6/c1-19(12-13-25(37-8)28(3,4)36)10-9-11-20(2)26-21(32)18-23-29(5)17-15-24(33)31(7,27(34)35)22(29)14-16-30(23,26)6/h9-13,22-25,33,36H,14-18H2,1-8H3,(H,34,35)/b11-9+,13-12+,19-10+,26-20+/t22-,23+,24-,25?,29+,30+,31-/m1/s1 |
| InChI Key | SZHMATBACCQYNZ-LMRICTRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O6 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEBI:72310 |
| (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid |
| CHEMBL1207963 |
| Q27139898 |
| (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-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 | + | 0.9804 | 98.04% |
| Caco-2 | - | 0.7356 | 73.56% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7784 | 77.84% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8511 | 85.11% |
| OATP1B3 inhibitior | - | 0.3291 | 32.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7353 | 73.53% |
| BSEP inhibitior | + | 0.9794 | 97.94% |
| P-glycoprotein inhibitior | + | 0.7034 | 70.34% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7162 | 71.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9117 | 91.17% |
| CYP3A4 inhibition | - | 0.8113 | 81.13% |
| CYP2C9 inhibition | - | 0.6357 | 63.57% |
| CYP2C19 inhibition | - | 0.7538 | 75.38% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.7669 | 76.69% |
| CYP2C8 inhibition | + | 0.4783 | 47.83% |
| CYP inhibitory promiscuity | - | 0.9345 | 93.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6569 | 65.69% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | + | 0.5638 | 56.38% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7218 | 72.18% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6103 | 61.03% |
| skin sensitisation | - | 0.7849 | 78.49% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5688 | 56.88% |
| Acute Oral Toxicity (c) | I | 0.5479 | 54.79% |
| Estrogen receptor binding | + | 0.7677 | 76.77% |
| Androgen receptor binding | + | 0.5890 | 58.90% |
| Thyroid receptor binding | + | 0.6818 | 68.18% |
| Glucocorticoid receptor binding | + | 0.6637 | 66.37% |
| Aromatase binding | + | 0.6924 | 69.24% |
| PPAR gamma | + | 0.6357 | 63.57% |
| Honey bee toxicity | - | 0.7130 | 71.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 94.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.76% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.76% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.18% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.15% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.10% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.74% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.57% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.75% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.49% | 97.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.43% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.29% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.18% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.89% | 91.03% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.58% | 85.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.31% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.83% | 97.09% |
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 | 10839555 |
| LOTUS | LTS0005380 |
| wikiData | Q27139898 |