12,20-O-dibenzoylsarcostin
| Internal ID | 85b722e4-2b04-4535-add0-7b4322219ffa |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | [(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate |
| SMILES (Canonical) | CC(C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C5=CC=CC=C5)C)O)O)OC(=O)C6=CC=CC=C6 |
| SMILES (Isomeric) | C[C@@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=CC=C5)C)O)O)OC(=O)C6=CC=CC=C6 |
| InChI | InChI=1S/C35H42O8/c1-22(42-29(37)23-10-6-4-7-11-23)33(39)18-19-35(41)32(33,3)28(43-30(38)24-12-8-5-9-13-24)21-27-31(2)16-15-26(36)20-25(31)14-17-34(27,35)40/h4-14,22,26-28,36,39-41H,15-21H2,1-3H3/t22-,26-,27+,28+,31-,32+,33+,34-,35+/m0/s1 |
| InChI Key | DEVNXOBDICHYSQ-PEVLGTTMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H42O8 |
| Molecular Weight | 590.70 g/mol |
| Exact Mass | 590.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEMBL461043 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9717 | 97.17% |
| Caco-2 | - | 0.8087 | 80.87% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8067 | 80.67% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.8785 | 87.85% |
| OATP1B3 inhibitior | - | 0.2129 | 21.29% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8374 | 83.74% |
| BSEP inhibitior | + | 0.9848 | 98.48% |
| P-glycoprotein inhibitior | + | 0.7358 | 73.58% |
| P-glycoprotein substrate | + | 0.5751 | 57.51% |
| CYP3A4 substrate | + | 0.7079 | 70.79% |
| CYP2C9 substrate | - | 0.6189 | 61.89% |
| CYP2D6 substrate | - | 0.8360 | 83.60% |
| CYP3A4 inhibition | - | 0.7957 | 79.57% |
| CYP2C9 inhibition | - | 0.7805 | 78.05% |
| CYP2C19 inhibition | - | 0.7712 | 77.12% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.6635 | 66.35% |
| CYP2C8 inhibition | + | 0.7248 | 72.48% |
| CYP inhibitory promiscuity | - | 0.9435 | 94.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6260 | 62.60% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9307 | 93.07% |
| Skin irritation | + | 0.5455 | 54.55% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8508 | 85.08% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8576 | 85.76% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7867 | 78.67% |
| Acute Oral Toxicity (c) | IV | 0.3692 | 36.92% |
| Estrogen receptor binding | + | 0.7835 | 78.35% |
| Androgen receptor binding | + | 0.7399 | 73.99% |
| Thyroid receptor binding | + | 0.5477 | 54.77% |
| Glucocorticoid receptor binding | + | 0.7866 | 78.66% |
| Aromatase binding | + | 0.6753 | 67.53% |
| PPAR gamma | + | 0.6310 | 63.10% |
| Honey bee toxicity | - | 0.7136 | 71.36% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5945 | 59.45% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.29% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.94% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.30% | 95.93% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.37% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.26% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 86.24% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.69% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.64% | 97.79% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.56% | 83.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.84% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.79% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.63% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.60% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.39% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.04% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.83% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.61% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.92% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.91% | 93.03% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 80.40% | 89.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44575620 |
| LOTUS | LTS0207174 |
| wikiData | Q104977557 |