[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-1,3-dihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
| Internal ID | 90a26ad6-ce52-410a-86b6-79764880a7ae |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-1,3-dihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O6/c1-18(2)19(3)8-9-20(4)26-12-13-27-25-11-10-23-14-24(35)15-29(36)31(23,7)30(25)28(38-22(6)34)16-32(26,27)17-37-21(5)33/h10,18,20,24-30,35-36H,3,8-9,11-17H2,1-2,4-7H3/t20-,24-,25+,26-,27+,28-,29+,30-,31-,32+/m1/s1 |
| InChI Key | JELHDZMKFNKHCV-GEYCKUGBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O6 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-1,3-dihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d7cca2d0-8753-11ee-a44e-61c43398e853.jpg "2D Structure of [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-1,3-dihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.7442 | 74.42% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8222 | 82.22% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.7901 | 79.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6635 | 66.35% |
| BSEP inhibitior | + | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | + | 0.6826 | 68.26% |
| P-glycoprotein substrate | + | 0.6693 | 66.93% |
| CYP3A4 substrate | + | 0.7281 | 72.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8412 | 84.12% |
| CYP2C9 inhibition | - | 0.8126 | 81.26% |
| CYP2C19 inhibition | - | 0.9230 | 92.30% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.8503 | 85.03% |
| CYP2C8 inhibition | + | 0.6402 | 64.02% |
| CYP inhibitory promiscuity | - | 0.8399 | 83.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6860 | 68.60% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9331 | 93.31% |
| Skin irritation | + | 0.6467 | 64.67% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.6774 | 67.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4548 | 45.48% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8534 | 85.34% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5280 | 52.80% |
| Acute Oral Toxicity (c) | I | 0.4443 | 44.43% |
| Estrogen receptor binding | + | 0.7970 | 79.70% |
| Androgen receptor binding | + | 0.7183 | 71.83% |
| Thyroid receptor binding | - | 0.5526 | 55.26% |
| Glucocorticoid receptor binding | + | 0.7753 | 77.53% |
| Aromatase binding | + | 0.6729 | 67.29% |
| PPAR gamma | + | 0.5247 | 52.47% |
| Honey bee toxicity | - | 0.6293 | 62.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.60% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.18% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.84% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.29% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.74% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.98% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.80% | 99.17% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.58% | 91.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.28% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.20% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 83.03% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.69% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.56% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.15% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.68% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.07% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25148420 |
| LOTUS | LTS0213313 |
| wikiData | Q105126182 |