Scopararane G
| Internal ID | 513a06a5-43c8-4c28-b4c7-dd56bcffb962 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | (1S,8aS,10S)-2-ethenyl-1,8a,10-trihydroxy-8,8-dimethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthren-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O4/c1-4-10-7-8-11-12-6-5-9-17(2,3)18(12,22)16(21)15(20)13(11)14(10)19/h4,10,12,14-15,19-20,22H,1,5-9H2,2-3H3/t10?,12?,14-,15-,18+/m0/s1 |
| InChI Key | GHIOOVSMRJABRE-YGDJSBAOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H26O4 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.5688 | 56.88% |
| Blood Brain Barrier | + | 0.5527 | 55.27% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7801 | 78.01% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8999 | 89.99% |
| OATP1B3 inhibitior | - | 0.2451 | 24.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5067 | 50.67% |
| BSEP inhibitior | - | 0.8087 | 80.87% |
| P-glycoprotein inhibitior | - | 0.9053 | 90.53% |
| P-glycoprotein substrate | - | 0.8603 | 86.03% |
| CYP3A4 substrate | + | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8215 | 82.15% |
| CYP2C9 inhibition | - | 0.7394 | 73.94% |
| CYP2C19 inhibition | - | 0.8461 | 84.61% |
| CYP2D6 inhibition | - | 0.8852 | 88.52% |
| CYP1A2 inhibition | - | 0.7334 | 73.34% |
| CYP2C8 inhibition | - | 0.8831 | 88.31% |
| CYP inhibitory promiscuity | - | 0.7846 | 78.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6450 | 64.50% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9424 | 94.24% |
| Skin irritation | - | 0.5320 | 53.20% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5685 | 56.85% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5910 | 59.10% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5601 | 56.01% |
| Acute Oral Toxicity (c) | III | 0.5219 | 52.19% |
| Estrogen receptor binding | + | 0.6892 | 68.92% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | + | 0.5775 | 57.75% |
| Glucocorticoid receptor binding | + | 0.7935 | 79.35% |
| Aromatase binding | - | 0.5734 | 57.34% |
| PPAR gamma | - | 0.7604 | 76.04% |
| Honey bee toxicity | - | 0.7571 | 75.71% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 98.47% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.34% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.45% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.77% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.94% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.28% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.90% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.80% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.44% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.23% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.46% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.13% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.10% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.27% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.11% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.84% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.46% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.12% | 86.33% |
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 | 139588831 |
| LOTUS | LTS0272187 |
| wikiData | Q105008543 |