(9-Acetyloxy-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-yl) acetate
| Internal ID | c93506c9-b0aa-4ae7-b2f0-4ed409113949 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | (9-acetyloxy-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O8/c1-15-12-32(40-28(15,4)5)30(7)26-22(38-32)11-20-19-9-8-18-10-21(35-16(2)33)23(36-17(3)34)13-29(18,6)25(19)24-14-31(20,26)27(37-24)39-30/h15,18-27H,8-14H2,1-7H3 |
| InChI Key | SBALVZHPIZMVRG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 89.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (9-Acetyloxy-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/01cb4d50-8102-11ee-b995-dbcfce3bf363.jpg "2D Structure of (9-Acetyloxy-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.7682 | 76.82% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7301 | 73.01% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8845 | 88.45% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8303 | 83.03% |
| P-glycoprotein inhibitior | + | 0.7238 | 72.38% |
| P-glycoprotein substrate | + | 0.5816 | 58.16% |
| CYP3A4 substrate | + | 0.7238 | 72.38% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.8357 | 83.57% |
| CYP2C9 inhibition | - | 0.8384 | 83.84% |
| CYP2C19 inhibition | - | 0.7573 | 75.73% |
| CYP2D6 inhibition | - | 0.9597 | 95.97% |
| CYP1A2 inhibition | - | 0.8043 | 80.43% |
| CYP2C8 inhibition | + | 0.6256 | 62.56% |
| CYP inhibitory promiscuity | - | 0.9566 | 95.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5865 | 58.65% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.6468 | 64.68% |
| Skin corrosion | - | 0.7959 | 79.59% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3739 | 37.39% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5539 | 55.39% |
| Acute Oral Toxicity (c) | III | 0.4968 | 49.68% |
| Estrogen receptor binding | + | 0.7159 | 71.59% |
| Androgen receptor binding | + | 0.7325 | 73.25% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6700 | 67.00% |
| Aromatase binding | + | 0.7239 | 72.39% |
| PPAR gamma | + | 0.6888 | 68.88% |
| Honey bee toxicity | - | 0.6479 | 64.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 98.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.55% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.25% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.66% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.79% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.36% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.86% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.76% | 92.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.32% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.20% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.01% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.47% | 94.45% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.08% | 97.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.87% | 96.38% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.60% | 98.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.05% | 95.36% |
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 | 72799378 |
| LOTUS | LTS0010643 |
| wikiData | Q105249282 |