(7-Acetyloxy-3,21-dihydroxy-2',2',3',5,19-pentamethylspiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl) acetate
| Internal ID | 24657f53-3e71-4eb3-80ef-af6f8223955a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | (7-acetyloxy-3,21-dihydroxy-2',2',3',5,19-pentamethylspiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl) acetate |
| SMILES (Canonical) | CC1CC2(C3(C4C(O2)CC5C4(CC(C6C5CCC7C6(CC(C(C7)OC(=O)C)OC(=O)C)C)O)C(O3)O)C)OC1(C)C |
| SMILES (Isomeric) | CC1CC2(C3(C4C(O2)CC5C4(CC(C6C5CCC7C6(CC(C(C7)OC(=O)C)OC(=O)C)C)O)C(O3)O)C)OC1(C)C |
| InChI | InChI=1S/C32H48O9/c1-15-12-32(41-28(15,4)5)30(7)26-23(39-32)11-20-19-9-8-18-10-22(37-16(2)33)24(38-17(3)34)14-29(18,6)25(19)21(35)13-31(20,26)27(36)40-30/h15,18-27,35-36H,8-14H2,1-7H3 |
| InChI Key | FAZQTSAPEDGOHD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O9 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (7-Acetyloxy-3,21-dihydroxy-2',2',3',5,19-pentamethylspiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cf715a80-7f96-11ee-b85a-53f6c0ecef7f.jpg "2D Structure of (7-Acetyloxy-3,21-dihydroxy-2',2',3',5,19-pentamethylspiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9674 | 96.74% |
| Caco-2 | - | 0.8010 | 80.10% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8068 | 80.68% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.7937 | 79.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.7580 | 75.80% |
| P-glycoprotein inhibitior | + | 0.6721 | 67.21% |
| P-glycoprotein substrate | + | 0.6088 | 60.88% |
| CYP3A4 substrate | + | 0.7326 | 73.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.6754 | 67.54% |
| CYP2C9 inhibition | - | 0.8541 | 85.41% |
| CYP2C19 inhibition | - | 0.8487 | 84.87% |
| CYP2D6 inhibition | - | 0.9674 | 96.74% |
| CYP1A2 inhibition | - | 0.8319 | 83.19% |
| CYP2C8 inhibition | + | 0.5976 | 59.76% |
| CYP inhibitory promiscuity | - | 0.9676 | 96.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5144 | 51.44% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9286 | 92.86% |
| Skin irritation | + | 0.4892 | 48.92% |
| Skin corrosion | - | 0.8704 | 87.04% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3896 | 38.96% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7165 | 71.65% |
| skin sensitisation | - | 0.8854 | 88.54% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4695 | 46.95% |
| Acute Oral Toxicity (c) | I | 0.5337 | 53.37% |
| Estrogen receptor binding | + | 0.6916 | 69.16% |
| Androgen receptor binding | + | 0.7297 | 72.97% |
| Thyroid receptor binding | - | 0.5461 | 54.61% |
| Glucocorticoid receptor binding | + | 0.6395 | 63.95% |
| Aromatase binding | + | 0.7093 | 70.93% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.6046 | 60.46% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9775 | 97.75% |
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 | 98.56% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.79% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.49% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.47% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.99% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.17% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.51% | 95.89% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.68% | 97.31% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.38% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.09% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.67% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.42% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.65% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.56% | 92.50% |
| CHEMBL204 | P00734 | Thrombin | 81.43% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.25% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.18% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72774040 |
| LOTUS | LTS0237750 |
| wikiData | Q104992517 |