Microdiplane
| Internal ID | 93fde900-1cfb-4723-87d8-5fd0cdc34ea8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-3-tetradecoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H78O/c1-8-9-10-11-12-13-14-15-16-17-18-19-30-43-36-26-28-41(6)35(31-36)22-23-37-39-25-24-38(42(39,7)29-27-40(37)41)34(5)21-20-33(4)32(2)3/h32-40H,8-31H2,1-7H3/t33-,34-,35?,36+,37+,38-,39+,40+,41+,42-/m1/s1 |
| InChI Key | CHSUSALJIGYQFO-CQDGVTQCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C42H78O |
| Molecular Weight | 599.10 g/mol |
| Exact Mass | 598.60526711 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 16.80 |
| Atomic LogP (AlogP) | 13.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7589 | 75.89% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5256 | 52.56% |
| OATP2B1 inhibitior | - | 0.5661 | 56.61% |
| OATP1B1 inhibitior | + | 0.8177 | 81.77% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7664 | 76.64% |
| P-glycoprotein inhibitior | + | 0.6159 | 61.59% |
| P-glycoprotein substrate | + | 0.5193 | 51.93% |
| CYP3A4 substrate | + | 0.7431 | 74.31% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.6871 | 68.71% |
| CYP3A4 inhibition | - | 0.9364 | 93.64% |
| CYP2C9 inhibition | - | 0.7688 | 76.88% |
| CYP2C19 inhibition | - | 0.6918 | 69.18% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.8289 | 82.89% |
| CYP2C8 inhibition | - | 0.5610 | 56.10% |
| CYP inhibitory promiscuity | - | 0.6366 | 63.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6034 | 60.34% |
| Eye corrosion | - | 0.9487 | 94.87% |
| Eye irritation | - | 0.8246 | 82.46% |
| Skin irritation | - | 0.7807 | 78.07% |
| Skin corrosion | - | 0.9768 | 97.68% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4874 | 48.74% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6016 | 60.16% |
| skin sensitisation | + | 0.5705 | 57.05% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7202 | 72.02% |
| Acute Oral Toxicity (c) | III | 0.7570 | 75.70% |
| Estrogen receptor binding | + | 0.6882 | 68.82% |
| Androgen receptor binding | + | 0.7382 | 73.82% |
| Thyroid receptor binding | - | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | - | 0.5291 | 52.91% |
| Aromatase binding | + | 0.5474 | 54.74% |
| PPAR gamma | + | 0.5608 | 56.08% |
| Honey bee toxicity | - | 0.7542 | 75.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.88% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.69% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.19% | 97.29% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 95.09% | 89.92% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.85% | 97.79% |
| CHEMBL238 | Q01959 | Dopamine transporter | 94.55% | 95.88% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.57% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.86% | 98.03% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.51% | 85.94% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.04% | 90.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.75% | 96.38% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.35% | 96.61% |
| CHEMBL3921 | Q9Y251 | Heparanase | 90.03% | 94.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.82% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.70% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.69% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.46% | 96.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.42% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.34% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.62% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.37% | 94.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.23% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.63% | 91.81% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 86.57% | 99.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.45% | 96.47% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.30% | 87.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.18% | 98.10% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.00% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.90% | 91.11% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.85% | 96.25% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.67% | 95.34% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.30% | 82.69% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.27% | 99.35% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.19% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.15% | 99.17% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.08% | 80.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.86% | 95.36% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.33% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.14% | 93.18% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.75% | 95.52% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.76% | 90.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.38% | 98.35% |
| CHEMBL268 | P43235 | Cathepsin K | 82.28% | 96.85% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.21% | 95.27% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.79% | 91.65% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.61% | 95.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.17% | 92.88% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.99% | 94.66% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.81% | 96.43% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.50% | 92.98% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139586091 |
| LOTUS | LTS0264902 |
| wikiData | Q77498667 |