[3'-(1-Acetyloxy-2,3,4-trimethylpentyl)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate
| Internal ID | db23a6ca-eb8d-4572-880a-32f18eccfe79 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [3'-(1-acetyloxy-2,3,4-trimethylpentyl)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O5/c1-19(2)20(3)21(4)29(37-23(6)35)32(9)33(38-32)17-14-28-26-11-10-24-18-25(36-22(5)34)12-15-30(24,7)27(26)13-16-31(28,33)8/h10,19-21,25-29H,11-18H2,1-9H3 |
| InChI Key | BXRVOAVGZJVGNJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O5 |
| Molecular Weight | 528.80 g/mol |
| Exact Mass | 528.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [3'-(1-Acetyloxy-2,3,4-trimethylpentyl)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9fbf0480-864a-11ee-bc96-2f4c771fdd9d.jpg "2D Structure of [3'-(1-Acetyloxy-2,3,4-trimethylpentyl)-3',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.7159 | 71.59% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7091 | 70.91% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8438 | 84.38% |
| P-glycoprotein inhibitior | + | 0.7989 | 79.89% |
| P-glycoprotein substrate | - | 0.6034 | 60.34% |
| CYP3A4 substrate | + | 0.7108 | 71.08% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8523 | 85.23% |
| CYP3A4 inhibition | - | 0.8689 | 86.89% |
| CYP2C9 inhibition | - | 0.6906 | 69.06% |
| CYP2C19 inhibition | - | 0.7808 | 78.08% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.6935 | 69.35% |
| CYP2C8 inhibition | + | 0.6736 | 67.36% |
| CYP inhibitory promiscuity | - | 0.8830 | 88.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5943 | 59.43% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | - | 0.5700 | 57.00% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3864 | 38.64% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7000 | 70.00% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5267 | 52.67% |
| Acute Oral Toxicity (c) | III | 0.5401 | 54.01% |
| Estrogen receptor binding | + | 0.7937 | 79.37% |
| Androgen receptor binding | + | 0.7555 | 75.55% |
| Thyroid receptor binding | + | 0.5449 | 54.49% |
| Glucocorticoid receptor binding | + | 0.7920 | 79.20% |
| Aromatase binding | + | 0.7638 | 76.38% |
| PPAR gamma | + | 0.7652 | 76.52% |
| Honey bee toxicity | - | 0.7543 | 75.43% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5605 | 56.05% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 98.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.78% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.19% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.12% | 93.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.29% | 95.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.01% | 89.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.47% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.00% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.56% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.18% | 94.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.06% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 83.06% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.32% | 94.97% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.61% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.33% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836851 |
| LOTUS | LTS0053154 |
| wikiData | Q104948212 |