Stoloniferone R
| Internal ID | 908da352-c8f6-4861-999f-c70f0e993c4d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(3R,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,6-trihydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-11-yl] acetate |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CC(C3C2CC(C4(C3(C(=O)CC(C4)O)C)O)O)OC(=O)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(C(=O)C[C@@H](C4)O)C)O)O)OC(=O)C)C |
| InChI | InChI=1S/C30H48O6/c1-16(2)17(3)8-9-18(4)22-10-11-23-21-13-26(34)30(35)14-20(32)12-25(33)29(30,7)27(21)24(36-19(5)31)15-28(22,23)6/h8-9,16-18,20-24,26-27,32,34-35H,10-15H2,1-7H3/b9-8+/t17-,18+,20-,21-,22+,23-,24+,26+,27+,28+,29+,30-/m0/s1 |
| InChI Key | GHYBAFNICZBONQ-XEJDFZDXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9505 | 95.05% |
| Caco-2 | - | 0.7089 | 70.89% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8093 | 80.93% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.8094 | 80.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | + | 0.6463 | 64.63% |
| P-glycoprotein inhibitior | - | 0.4617 | 46.17% |
| P-glycoprotein substrate | + | 0.5247 | 52.47% |
| CYP3A4 substrate | + | 0.7329 | 73.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8761 | 87.61% |
| CYP3A4 inhibition | - | 0.7451 | 74.51% |
| CYP2C9 inhibition | - | 0.8259 | 82.59% |
| CYP2C19 inhibition | - | 0.7687 | 76.87% |
| CYP2D6 inhibition | - | 0.9660 | 96.60% |
| CYP1A2 inhibition | - | 0.7781 | 77.81% |
| CYP2C8 inhibition | + | 0.4461 | 44.61% |
| CYP inhibitory promiscuity | - | 0.9754 | 97.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6761 | 67.61% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9498 | 94.98% |
| Skin irritation | + | 0.5832 | 58.32% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3607 | 36.07% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8195 | 81.95% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6243 | 62.43% |
| Acute Oral Toxicity (c) | I | 0.5137 | 51.37% |
| Estrogen receptor binding | + | 0.8157 | 81.57% |
| Androgen receptor binding | + | 0.7624 | 76.24% |
| Thyroid receptor binding | + | 0.5159 | 51.59% |
| Glucocorticoid receptor binding | + | 0.6590 | 65.90% |
| Aromatase binding | + | 0.5742 | 57.42% |
| PPAR gamma | + | 0.6129 | 61.29% |
| Honey bee toxicity | - | 0.6508 | 65.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.24% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.44% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.74% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.84% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.38% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.98% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.94% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.63% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.13% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.04% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.20% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.27% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.10% | 98.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.01% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 81.86% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.35% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
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 | 24865374 |
| LOTUS | LTS0232997 |
| wikiData | Q77569510 |