Sphaeropsidin G
| Internal ID | f59f4fdc-a58a-40de-adeb-6202310f345f |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | (7S,10aR)-7-ethenyl-1,1,7-trimethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O/c1-5-19(4)10-8-13-14-7-6-9-18(2,3)16(14)11-17(20)15(13)12-19/h5,12,16H,1,6-11H2,2-4H3/t16-,19+/m0/s1 |
| InChI Key | KZKITUJEMKMAJV-QFBILLFUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26O |
| Molecular Weight | 270.40 g/mol |
| Exact Mass | 270.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8136 | 81.36% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5014 | 50.14% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6632 | 66.32% |
| P-glycoprotein inhibitior | - | 0.8340 | 83.40% |
| P-glycoprotein substrate | - | 0.8723 | 87.23% |
| CYP3A4 substrate | + | 0.5446 | 54.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.8527 | 85.27% |
| CYP2C9 inhibition | - | 0.7156 | 71.56% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.8165 | 81.65% |
| CYP2C8 inhibition | - | 0.7854 | 78.54% |
| CYP inhibitory promiscuity | - | 0.8444 | 84.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5007 | 50.07% |
| Eye corrosion | - | 0.9654 | 96.54% |
| Eye irritation | - | 0.7762 | 77.62% |
| Skin irritation | + | 0.5412 | 54.12% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7656 | 76.56% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6399 | 63.99% |
| skin sensitisation | + | 0.7913 | 79.13% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4711 | 47.11% |
| Acute Oral Toxicity (c) | III | 0.8439 | 84.39% |
| Estrogen receptor binding | - | 0.5500 | 55.00% |
| Androgen receptor binding | + | 0.5680 | 56.80% |
| Thyroid receptor binding | - | 0.5617 | 56.17% |
| Glucocorticoid receptor binding | + | 0.6261 | 62.61% |
| Aromatase binding | - | 0.7213 | 72.13% |
| PPAR gamma | + | 0.7478 | 74.78% |
| Honey bee toxicity | - | 0.7603 | 76.03% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 96.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.73% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.35% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.35% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.64% | 99.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.04% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.97% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.71% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.05% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.43% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.22% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.92% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.18% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586166 |
| LOTUS | LTS0076942 |
| wikiData | Q77500474 |