[(2S,3S,6S)-3-(2-acetyloxypropan-2-yl)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6,16-dioxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxyheptan-2-yl] acetate
| Internal ID | 2e3f9cc3-3e4a-4f0b-866c-158f6dc8515c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(2S,3S,6S)-3-(2-acetyloxypropan-2-yl)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6,16-dioxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxyheptan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H62O13/c1-19(49-20(2)41)24(36(4,5)52-21(3)42)11-14-39(8,48)34-29(44)17-26-23-16-28(43)27-15-22(9-12-37(27,6)25(23)10-13-38(26,34)7)50-35-33(47)32(46)31(45)30(18-40)51-35/h19,22-27,30-35,40,45-48H,9-18H2,1-8H3/t19-,22-,23+,24-,25-,26-,27+,30+,31+,32-,33+,34-,35-,37+,38-,39-/m0/s1 |
| InChI Key | WJUNHXCRPOFGDO-BIZNQSSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H62O13 |
| Molecular Weight | 738.90 g/mol |
| Exact Mass | 738.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,6S)-3-(2-acetyloxypropan-2-yl)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6,16-dioxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxyheptan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4e208a40-7fc6-11ee-829f-25690ae6263d.jpg "2D Structure of [(2S,3S,6S)-3-(2-acetyloxypropan-2-yl)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6,16-dioxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxyheptan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6944 | 69.44% |
| Caco-2 | - | 0.8699 | 86.99% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.8088 | 80.88% |
| OATP2B1 inhibitior | - | 0.8684 | 86.84% |
| OATP1B1 inhibitior | + | 0.8215 | 82.15% |
| OATP1B3 inhibitior | + | 0.9081 | 90.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6792 | 67.92% |
| BSEP inhibitior | + | 0.8274 | 82.74% |
| P-glycoprotein inhibitior | + | 0.7671 | 76.71% |
| P-glycoprotein substrate | + | 0.5252 | 52.52% |
| CYP3A4 substrate | + | 0.7440 | 74.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.7684 | 76.84% |
| CYP2C9 inhibition | - | 0.8427 | 84.27% |
| CYP2C19 inhibition | - | 0.9064 | 90.64% |
| CYP2D6 inhibition | - | 0.9650 | 96.50% |
| CYP1A2 inhibition | - | 0.8650 | 86.50% |
| CYP2C8 inhibition | + | 0.5985 | 59.85% |
| CYP inhibitory promiscuity | - | 0.9706 | 97.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7535 | 75.35% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9095 | 90.95% |
| Skin irritation | - | 0.6207 | 62.07% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.6818 | 68.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3797 | 37.97% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5480 | 54.80% |
| skin sensitisation | - | 0.9387 | 93.87% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8086 | 80.86% |
| Acute Oral Toxicity (c) | III | 0.4380 | 43.80% |
| Estrogen receptor binding | + | 0.7756 | 77.56% |
| Androgen receptor binding | + | 0.7120 | 71.20% |
| Thyroid receptor binding | - | 0.5849 | 58.49% |
| Glucocorticoid receptor binding | + | 0.7180 | 71.80% |
| Aromatase binding | + | 0.6707 | 67.07% |
| PPAR gamma | + | 0.7472 | 74.72% |
| Honey bee toxicity | - | 0.6784 | 67.84% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9193 | 91.93% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.06% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.59% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.23% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.41% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.88% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.58% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.67% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.12% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.55% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.38% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.30% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.91% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.64% | 97.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.12% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.66% | 96.21% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.12% | 95.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.09% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.30% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.18% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.97% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.92% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.39% | 94.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.25% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.04% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.89% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.66% | 96.90% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.91% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.68% | 89.34% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.46% | 82.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.37% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.12% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.01% | 89.50% |
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.
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| There are no matching plants. |
| PubChem | 162926031 |
| LOTUS | LTS0058000 |
| wikiData | Q105307087 |