stelliferin A
| Internal ID | 297f33cf-67c8-4f7b-ab34-890dc1636a35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-7-hydroxy-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate |
| SMILES (Canonical) | CC(=CCC(C(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)C)OC(=O)C)C)C)C)C)O)C |
| SMILES (Isomeric) | CC(=CC[C@@H](/C(=C/C=C/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)OC(=O)C)C)C)/C)/C)O)C |
| InChI | InChI=1S/C32H48O4/c1-20(2)13-14-24(34)21(3)11-10-12-22(4)29-25(35)19-27-31(8)18-16-28(36-23(5)33)30(6,7)26(31)15-17-32(27,29)9/h10-13,24,26-28,34H,14-19H2,1-9H3/b12-10+,21-11+,29-22+/t24-,26-,27-,28-,31-,32-/m0/s1 |
| InChI Key | JQQLGYJOHJVUFP-SOBFQGAKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H48O4 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 7.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEMBL481847 |
| SCHEMBL20558749 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.6443 | 64.43% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8228 | 82.28% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.7930 | 79.30% |
| OATP1B3 inhibitior | - | 0.2223 | 22.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9613 | 96.13% |
| P-glycoprotein inhibitior | + | 0.8026 | 80.26% |
| P-glycoprotein substrate | - | 0.6559 | 65.59% |
| CYP3A4 substrate | + | 0.7120 | 71.20% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9111 | 91.11% |
| CYP3A4 inhibition | - | 0.7360 | 73.60% |
| CYP2C9 inhibition | - | 0.8837 | 88.37% |
| CYP2C19 inhibition | - | 0.9441 | 94.41% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.9584 | 95.84% |
| CYP2C8 inhibition | + | 0.4506 | 45.06% |
| CYP inhibitory promiscuity | - | 0.9010 | 90.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6903 | 69.03% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | + | 0.6764 | 67.64% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8117 | 81.17% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6801 | 68.01% |
| skin sensitisation | - | 0.6328 | 63.28% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6147 | 61.47% |
| Acute Oral Toxicity (c) | I | 0.4534 | 45.34% |
| Estrogen receptor binding | + | 0.8314 | 83.14% |
| Androgen receptor binding | - | 0.4866 | 48.66% |
| Thyroid receptor binding | + | 0.6845 | 68.45% |
| Glucocorticoid receptor binding | + | 0.8471 | 84.71% |
| Aromatase binding | + | 0.8039 | 80.39% |
| PPAR gamma | + | 0.6823 | 68.23% |
| Honey bee toxicity | - | 0.6982 | 69.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 95.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.37% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.33% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.30% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.99% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.77% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.85% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.19% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.06% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.02% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.89% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.46% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.41% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.16% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.78% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.28% | 86.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.01% | 89.05% |
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 | 10074564 |
| LOTUS | LTS0145276 |
| wikiData | Q105133610 |