[(3'S,5S,8R,9S,10S,13S,14S,16S,17R)-3'-[(1R,2S,3S)-1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl]-16-hydroxy-3',10-dimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate
| Internal ID | 9edbe74d-122f-4e02-b9e6-b18c13102d41 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(3'S,5S,8R,9S,10S,13S,14S,16S,17R)-3'-[(1R,2S,3S)-1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl]-16-hydroxy-3',10-dimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O8/c1-18(19(2)29(5,6)38)28(40-21(4)35)31(8)33(41-31)27(37)16-26-24-10-9-22-15-23(36)11-13-30(22,7)25(24)12-14-32(26,33)17-39-20(3)34/h18-19,22,24-28,37-38H,9-17H2,1-8H3/t18-,19-,22-,24+,25-,26-,27-,28+,30-,31-,32+,33+/m0/s1 |
| InChI Key | KIRHXZTVBOERFG-UVTUIJHVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H52O8 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3'S,5S,8R,9S,10S,13S,14S,16S,17R)-3'-[(1R,2S,3S)-1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl]-16-hydroxy-3',10-dimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7fe39d80-8599-11ee-938a-913d604b1954.jpg "2D Structure of [(3'S,5S,8R,9S,10S,13S,14S,16S,17R)-3'-[(1R,2S,3S)-1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl]-16-hydroxy-3',10-dimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9543 | 95.43% |
| Caco-2 | - | 0.7784 | 77.84% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7723 | 77.23% |
| OATP2B1 inhibitior | - | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.8197 | 81.97% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7542 | 75.42% |
| BSEP inhibitior | + | 0.9140 | 91.40% |
| P-glycoprotein inhibitior | + | 0.6895 | 68.95% |
| P-glycoprotein substrate | + | 0.6056 | 60.56% |
| CYP3A4 substrate | + | 0.7347 | 73.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | - | 0.8144 | 81.44% |
| CYP2C9 inhibition | - | 0.6765 | 67.65% |
| CYP2C19 inhibition | - | 0.8063 | 80.63% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.8371 | 83.71% |
| CYP2C8 inhibition | + | 0.6165 | 61.65% |
| CYP inhibitory promiscuity | - | 0.9368 | 93.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6635 | 66.35% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9196 | 91.96% |
| Skin irritation | - | 0.6448 | 64.48% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.6395 | 63.95% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4588 | 45.88% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8403 | 84.03% |
| Acute Oral Toxicity (c) | III | 0.4507 | 45.07% |
| Estrogen receptor binding | + | 0.8052 | 80.52% |
| Androgen receptor binding | + | 0.7740 | 77.40% |
| Thyroid receptor binding | - | 0.5541 | 55.41% |
| Glucocorticoid receptor binding | + | 0.7851 | 78.51% |
| Aromatase binding | + | 0.7895 | 78.95% |
| PPAR gamma | + | 0.7158 | 71.58% |
| Honey bee toxicity | - | 0.6663 | 66.63% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9535 | 95.35% |
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 | 99.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.58% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.57% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.11% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.43% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.19% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.15% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.20% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.35% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.14% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.00% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.81% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.29% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.11% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 84.42% | 97.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.70% | 95.00% |
| CHEMBL204 | P00734 | Thrombin | 83.53% | 96.01% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.46% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.57% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.11% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.73% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.63% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.23% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.03% | 91.19% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.94% | 92.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.88% | 98.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.44% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.41% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11135600 |
| LOTUS | LTS0227148 |
| wikiData | Q105141652 |