Erinarol D
| Internal ID | 3f8e215b-e259-45a2-94af-afd4a425bed8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,5R,6S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3=CC(C2(C1)O)O)CCC4C(C)C=CC(C)C(C)C)C)C |
| SMILES (Isomeric) | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=C[C@@H]([C@]2(C1)O)O)CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C)C |
| InChI | InChI=1S/C46H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-37-28-31-45(7)41-29-30-44(6)39(36(5)25-24-35(4)34(2)3)26-27-40(44)38(41)32-42(47)46(45,49)33-37/h12-13,15-16,24-25,32,34-37,39-42,47,49H,8-11,14,17-23,26-31,33H2,1-7H3/b13-12-,16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42-,44+,45+,46-/m0/s1 |
| InChI Key | SKUAEZOTVFSAIN-VZIDHDPNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C46H76O4 |
| Molecular Weight | 693.10 g/mol |
| Exact Mass | 692.57436090 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 13.00 |
| Atomic LogP (AlogP) | 11.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 19 |
| Erinarol D |
| BDBM50497663 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.8319 | 83.19% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7953 | 79.53% |
| OATP2B1 inhibitior | - | 0.7192 | 71.92% |
| OATP1B1 inhibitior | + | 0.6914 | 69.14% |
| OATP1B3 inhibitior | + | 0.8529 | 85.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9842 | 98.42% |
| P-glycoprotein inhibitior | + | 0.7349 | 73.49% |
| P-glycoprotein substrate | + | 0.6130 | 61.30% |
| CYP3A4 substrate | + | 0.7233 | 72.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | - | 0.7089 | 70.89% |
| CYP2C9 inhibition | - | 0.7349 | 73.49% |
| CYP2C19 inhibition | - | 0.6948 | 69.48% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.8409 | 84.09% |
| CYP2C8 inhibition | + | 0.6168 | 61.68% |
| CYP inhibitory promiscuity | - | 0.8449 | 84.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6441 | 64.41% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | + | 0.6692 | 66.92% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.7307 | 73.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7210 | 72.10% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6636 | 66.36% |
| skin sensitisation | - | 0.8013 | 80.13% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8863 | 88.63% |
| Acute Oral Toxicity (c) | I | 0.3143 | 31.43% |
| Estrogen receptor binding | + | 0.7930 | 79.30% |
| Androgen receptor binding | + | 0.7034 | 70.34% |
| Thyroid receptor binding | - | 0.5264 | 52.64% |
| Glucocorticoid receptor binding | + | 0.6705 | 67.05% |
| Aromatase binding | + | 0.5490 | 54.90% |
| PPAR gamma | + | 0.6660 | 66.60% |
| Honey bee toxicity | - | 0.8447 | 84.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6678 | 66.78% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 98.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.54% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 98.16% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.75% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.42% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 96.99% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.57% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.98% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.07% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.89% | 95.89% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.53% | 85.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.92% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.21% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.03% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.94% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.73% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.60% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.60% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.51% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.88% | 96.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.65% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.32% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.20% | 98.03% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.88% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.10% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.73% | 99.23% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 81.69% | 87.16% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.21% | 95.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.94% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.77% | 95.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.75% | 92.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.27% | 93.03% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.27% | 97.53% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.17% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.08% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 118719399 |
| LOTUS | LTS0151657 |
| wikiData | Q77510901 |