[4-Hydroxy-1-(3-hydroxy-2',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl)-2,3,4-trimethylpentyl] acetate
| Internal ID | 61d28883-1b78-4f7d-9205-452d0de8c362 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [4-hydroxy-1-(3-hydroxy-2',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl)-2,3,4-trimethylpentyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O5/c1-18(19(2)27(4,5)34)26(35-20(3)32)30(8)31(36-30)16-13-25-23-10-9-21-17-22(33)11-14-28(21,6)24(23)12-15-29(25,31)7/h18-19,21-26,33-34H,9-17H2,1-8H3 |
| InChI Key | MCEICBGPGATZRB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O5 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [4-Hydroxy-1-(3-hydroxy-2',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl)-2,3,4-trimethylpentyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/eaba8290-8531-11ee-a778-d79db2532f51.jpg "2D Structure of [4-Hydroxy-1-(3-hydroxy-2',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl)-2,3,4-trimethylpentyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | - | 0.6925 | 69.25% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6847 | 68.47% |
| OATP2B1 inhibitior | - | 0.5699 | 56.99% |
| OATP1B1 inhibitior | + | 0.7619 | 76.19% |
| OATP1B3 inhibitior | + | 0.8658 | 86.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.6725 | 67.25% |
| P-glycoprotein inhibitior | + | 0.6036 | 60.36% |
| P-glycoprotein substrate | - | 0.5218 | 52.18% |
| CYP3A4 substrate | + | 0.7485 | 74.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.7644 | 76.44% |
| CYP2C9 inhibition | - | 0.6522 | 65.22% |
| CYP2C19 inhibition | - | 0.6524 | 65.24% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.5863 | 58.63% |
| CYP2C8 inhibition | + | 0.5225 | 52.25% |
| CYP inhibitory promiscuity | - | 0.9589 | 95.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6431 | 64.31% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9296 | 92.96% |
| Skin irritation | - | 0.5633 | 56.33% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4470 | 44.70% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6410 | 64.10% |
| skin sensitisation | - | 0.8096 | 80.96% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7015 | 70.15% |
| Acute Oral Toxicity (c) | III | 0.4367 | 43.67% |
| Estrogen receptor binding | + | 0.7480 | 74.80% |
| Androgen receptor binding | + | 0.7782 | 77.82% |
| Thyroid receptor binding | + | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | + | 0.7291 | 72.91% |
| Aromatase binding | + | 0.7014 | 70.14% |
| PPAR gamma | + | 0.6771 | 67.71% |
| Honey bee toxicity | - | 0.6875 | 68.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9462 | 94.62% |
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 | 99.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.57% | 96.38% |
| CHEMBL204 | P00734 | Thrombin | 94.20% | 96.01% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.76% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.26% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.14% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.50% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.62% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.24% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.53% | 82.69% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.36% | 98.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.03% | 85.31% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.70% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.24% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.07% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.03% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.95% | 96.43% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.51% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.74% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.58% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.43% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.32% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.29% | 95.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.91% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.62% | 93.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.26% | 97.28% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.25% | 82.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.94% | 98.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.91% | 97.29% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.74% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.47% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.43% | 97.79% |
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 | 73014454 |
| LOTUS | LTS0002456 |
| wikiData | Q105161140 |