Stoloniferone E
| Internal ID | cf798da3-dbe4-4149-a9c0-2a9904308c15 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-9,16-21,23-24,26,29-30H,10-15H2,1-6H3/t17-,18+,19-,20+,21-,23+,24+,26+,27+,28+/m0/s1 |
| InChI Key | RYMHLKHGLSCOPD-BONNHHEPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 6beta,11alpha-dihydroxy-ergost-2,4-dien-1-one |
| (6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one |
| CHEMBL491589 |
| CHEBI:169319 |
| LMST01031093 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5898 | 58.98% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7488 | 74.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.9770 | 97.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7136 | 71.36% |
| P-glycoprotein inhibitior | - | 0.5468 | 54.68% |
| P-glycoprotein substrate | + | 0.5730 | 57.30% |
| CYP3A4 substrate | + | 0.7149 | 71.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.8352 | 83.52% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.9190 | 91.90% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.9339 | 93.39% |
| CYP2C8 inhibition | - | 0.7586 | 75.86% |
| CYP inhibitory promiscuity | - | 0.6524 | 65.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5964 | 59.64% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9685 | 96.85% |
| Skin irritation | + | 0.6811 | 68.11% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.7032 | 70.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5300 | 53.00% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5327 | 53.27% |
| skin sensitisation | - | 0.5590 | 55.90% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7198 | 71.98% |
| Acute Oral Toxicity (c) | III | 0.7111 | 71.11% |
| Estrogen receptor binding | + | 0.8157 | 81.57% |
| Androgen receptor binding | + | 0.7401 | 74.01% |
| Thyroid receptor binding | + | 0.7069 | 70.69% |
| Glucocorticoid receptor binding | + | 0.6897 | 68.97% |
| Aromatase binding | + | 0.6007 | 60.07% |
| PPAR gamma | + | 0.5575 | 55.75% |
| Honey bee toxicity | - | 0.7016 | 70.16% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 96.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.66% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.91% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.58% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.24% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.03% | 96.77% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.73% | 92.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.05% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.74% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.76% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.63% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.10% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.87% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.57% | 82.69% |
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 | 11122837 |
| LOTUS | LTS0221113 |
| wikiData | Q76416682 |