(8-Hydroxy-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]-9-yl) acetate
| Internal ID | d2fbbb7e-9a43-4c06-b6d8-1ad8d20e4d5f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | (8-hydroxy-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]-9-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O7/c1-14-11-30(37-26(14,3)4)28(6)24-20(35-30)10-18-17-8-7-16-9-19(32)21(33-15(2)31)12-27(16,5)23(17)22-13-29(18,24)25(34-22)36-28/h14,16-25,32H,7-13H2,1-6H3 |
| InChI Key | GIQOODMPBMWXNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (8-Hydroxy-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]-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e7805d30-8531-11ee-9cf3-fd4124f7bdbe.jpg "2D Structure of (8-Hydroxy-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]-9-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | - | 0.7515 | 75.15% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7213 | 72.13% |
| OATP2B1 inhibitior | - | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | - | 0.2338 | 23.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.5579 | 55.79% |
| P-glycoprotein inhibitior | + | 0.5856 | 58.56% |
| P-glycoprotein substrate | + | 0.6252 | 62.52% |
| CYP3A4 substrate | + | 0.7346 | 73.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8544 | 85.44% |
| CYP3A4 inhibition | - | 0.7254 | 72.54% |
| CYP2C9 inhibition | - | 0.7270 | 72.70% |
| CYP2C19 inhibition | - | 0.6533 | 65.33% |
| CYP2D6 inhibition | - | 0.9617 | 96.17% |
| CYP1A2 inhibition | - | 0.7334 | 73.34% |
| CYP2C8 inhibition | + | 0.5810 | 58.10% |
| CYP inhibitory promiscuity | - | 0.9621 | 96.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5626 | 56.26% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9276 | 92.76% |
| Skin irritation | - | 0.5254 | 52.54% |
| Skin corrosion | - | 0.8934 | 89.34% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3747 | 37.47% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.8606 | 86.06% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4615 | 46.15% |
| Acute Oral Toxicity (c) | III | 0.3443 | 34.43% |
| Estrogen receptor binding | + | 0.6986 | 69.86% |
| Androgen receptor binding | + | 0.7280 | 72.80% |
| Thyroid receptor binding | + | 0.5601 | 56.01% |
| Glucocorticoid receptor binding | + | 0.6733 | 67.33% |
| Aromatase binding | + | 0.7369 | 73.69% |
| PPAR gamma | + | 0.6313 | 63.13% |
| Honey bee toxicity | - | 0.6397 | 63.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9696 | 96.96% |
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 | 98.45% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.13% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.26% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.57% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.59% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.33% | 95.89% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.56% | 97.31% |
| CHEMBL204 | P00734 | Thrombin | 88.48% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.25% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.43% | 95.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.37% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.26% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.26% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.98% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.53% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.01% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.98% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.49% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.23% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.98% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.84% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.58% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.10% | 94.80% |
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 | 72817886 |
| LOTUS | LTS0235063 |
| wikiData | Q105009152 |