Stoloniferone J
| Internal ID | 89bd495f-0754-40de-9fd5-73ffa83c8898 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (5R,6R,8S,9S,10R,11R,13R,14S,17R)-5,6,11-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O4/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25(32)29(33)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30,32-33H,9-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29+/m1/s1 |
| InChI Key | JYZSWLOOMLRWOG-QJOASFLFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46O4 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 5alpha,6beta,11alpha-trihydroxy-23-demethyl-gorgost-2-en-1-one |
| CHEBI:187050 |
| LMST01060014 |
| (5R,6R,8S,9S,10R,11R,13R,14S,17R)-5,6,11-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.6680 | 66.80% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7617 | 76.17% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | + | 0.7140 | 71.40% |
| P-glycoprotein inhibitior | - | 0.5776 | 57.76% |
| P-glycoprotein substrate | + | 0.5362 | 53.62% |
| CYP3A4 substrate | + | 0.7188 | 71.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8927 | 89.27% |
| CYP3A4 inhibition | - | 0.7593 | 75.93% |
| CYP2C9 inhibition | - | 0.8072 | 80.72% |
| CYP2C19 inhibition | - | 0.7345 | 73.45% |
| CYP2D6 inhibition | - | 0.9642 | 96.42% |
| CYP1A2 inhibition | - | 0.6471 | 64.71% |
| CYP2C8 inhibition | - | 0.6393 | 63.93% |
| CYP inhibitory promiscuity | - | 0.9593 | 95.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | + | 0.6156 | 61.56% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.7214 | 72.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3868 | 38.68% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5997 | 59.97% |
| skin sensitisation | - | 0.7207 | 72.07% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6198 | 61.98% |
| Acute Oral Toxicity (c) | I | 0.4301 | 43.01% |
| Estrogen receptor binding | + | 0.7911 | 79.11% |
| Androgen receptor binding | + | 0.7769 | 77.69% |
| Thyroid receptor binding | + | 0.6557 | 65.57% |
| Glucocorticoid receptor binding | + | 0.6392 | 63.92% |
| Aromatase binding | + | 0.6085 | 60.85% |
| PPAR gamma | + | 0.5581 | 55.81% |
| Honey bee toxicity | - | 0.7698 | 76.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 98.71% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.55% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.36% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.09% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.09% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.84% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.24% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.36% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.98% | 96.77% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.91% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.04% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.97% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.33% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.79% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.18% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.82% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.64% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16733712 |
| LOTUS | LTS0143394 |
| wikiData | Q76511501 |