(17beta,20r,22e,24r)-1-Methyl-19-norergosta-1,3,5,7,9,14,22-heptaene
| Internal ID | 9cfec9dc-4843-4a9c-98f3-c2121baf256f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | (13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-1,13-dimethyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36/c1-18(2)19(3)10-11-20(4)25-14-15-26-23-13-12-22-9-7-8-21(5)27(22)24(23)16-17-28(25,26)6/h7-13,15,18-20,25H,14,16-17H2,1-6H3/b11-10+/t19-,20-,25-,28-/m1/s1 |
| InChI Key | FPQQKAKTGXPOSV-DYNHENLKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H36 |
| Molecular Weight | 372.60 g/mol |
| Exact Mass | 372.281701148 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 7.99 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (13R,17R)-17-((E,2R,5S)-5,6-dimethylhept-3-en-2-yl)-1,13-dimethyl-11,12,16,17-tetrahydrocyclopenta(a)phenanthrene |
| (13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-1,13-dimethyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene |
| RefChem:68278 |
| 1-NEH CPD |
| CHEBI:198219 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.7833 | 78.33% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5100 | 51.00% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9033 | 90.33% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9681 | 96.81% |
| P-glycoprotein inhibitior | + | 0.9160 | 91.60% |
| P-glycoprotein substrate | - | 0.5747 | 57.47% |
| CYP3A4 substrate | + | 0.6295 | 62.95% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7261 | 72.61% |
| CYP3A4 inhibition | - | 0.7916 | 79.16% |
| CYP2C9 inhibition | - | 0.6697 | 66.97% |
| CYP2C19 inhibition | + | 0.6909 | 69.09% |
| CYP2D6 inhibition | - | 0.8668 | 86.68% |
| CYP1A2 inhibition | - | 0.6559 | 65.59% |
| CYP2C8 inhibition | + | 0.5658 | 56.58% |
| CYP inhibitory promiscuity | + | 0.7577 | 75.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4726 | 47.26% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9889 | 98.89% |
| Skin irritation | - | 0.6943 | 69.43% |
| Skin corrosion | - | 0.9622 | 96.22% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9340 | 93.40% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5291 | 52.91% |
| skin sensitisation | + | 0.6729 | 67.29% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.5530 | 55.30% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6946 | 69.46% |
| Acute Oral Toxicity (c) | III | 0.5446 | 54.46% |
| Estrogen receptor binding | + | 0.8360 | 83.60% |
| Androgen receptor binding | + | 0.5773 | 57.73% |
| Thyroid receptor binding | + | 0.7958 | 79.58% |
| Glucocorticoid receptor binding | + | 0.6254 | 62.54% |
| Aromatase binding | + | 0.5577 | 55.77% |
| PPAR gamma | + | 0.7064 | 70.64% |
| Honey bee toxicity | - | 0.7805 | 78.05% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.88% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.16% | 93.67% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.67% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.84% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.50% | 93.56% |
| CHEMBL240 | Q12809 | HERG | 92.17% | 89.76% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.71% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.05% | 90.24% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 89.14% | 81.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.78% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 86.16% | 88.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.09% | 96.25% |
| CHEMBL2337 | P48067 | Glycine transporter 1 | 85.46% | 95.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.56% | 96.61% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 84.18% | 83.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.52% | 96.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.74% | 100.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.54% | 92.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.84% | 85.11% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 81.77% | 93.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.07% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.00% | 97.79% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.92% | 95.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.81% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.76% | 91.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.47% | 89.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.08% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11176231 |
| LOTUS | LTS0037907 |
| wikiData | Q75058899 |