Stoloniferone K
| Internal ID | 76ac678f-7538-4893-bf11-6fd636ceb112 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,6,11-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16-22,24-25,29,31-32H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,22+,24+,25+,26+,27+,28-/m0/s1 |
| InChI Key | LHCJUGVREBOUPD-AVSXZLHXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O4 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 5alpha,6beta,11alpha-trihydroxy-ergost-2-en-1-one |
| CHEBI:178554 |
| LMST01031097 |
| (5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,6,11-trihydroxy-10,13-dimethyl-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 | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.6287 | 62.87% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7648 | 76.48% |
| OATP2B1 inhibitior | - | 0.7222 | 72.22% |
| OATP1B1 inhibitior | + | 0.8877 | 88.77% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8022 | 80.22% |
| P-glycoprotein inhibitior | - | 0.5946 | 59.46% |
| P-glycoprotein substrate | + | 0.5999 | 59.99% |
| CYP3A4 substrate | + | 0.7168 | 71.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8927 | 89.27% |
| CYP3A4 inhibition | - | 0.7980 | 79.80% |
| CYP2C9 inhibition | - | 0.8781 | 87.81% |
| CYP2C19 inhibition | - | 0.7521 | 75.21% |
| CYP2D6 inhibition | - | 0.9705 | 97.05% |
| CYP1A2 inhibition | - | 0.8036 | 80.36% |
| CYP2C8 inhibition | - | 0.7630 | 76.30% |
| CYP inhibitory promiscuity | - | 0.9469 | 94.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6797 | 67.97% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9651 | 96.51% |
| Skin irritation | + | 0.6494 | 64.94% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.6915 | 69.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3614 | 36.14% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5732 | 57.32% |
| skin sensitisation | - | 0.7435 | 74.35% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5944 | 59.44% |
| Acute Oral Toxicity (c) | I | 0.5071 | 50.71% |
| Estrogen receptor binding | + | 0.7975 | 79.75% |
| Androgen receptor binding | + | 0.7883 | 78.83% |
| Thyroid receptor binding | + | 0.6706 | 67.06% |
| Glucocorticoid receptor binding | + | 0.7025 | 70.25% |
| Aromatase binding | + | 0.5980 | 59.80% |
| PPAR gamma | + | 0.5487 | 54.87% |
| Honey bee toxicity | - | 0.7824 | 78.24% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.76% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.69% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.55% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.18% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.83% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.18% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.47% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.23% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.75% | 96.43% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.17% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.88% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.16% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.49% | 97.79% |
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 | 16733713 |
| LOTUS | LTS0055383 |
| wikiData | Q76511502 |