(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 | 29e47c5e-8379-4722-b95e-480cd6c274a4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | (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(CCC(C7)OC(=O)C)C)O)C(O3)O)C)OC1(C)C |
| SMILES (Isomeric) | CC1CC2(C3(C4C(O2)CC5C4(CC(C6C5CCC7C6(CCC(C7)OC(=O)C)C)O)C(O3)O)C)OC1(C)C |
| InChI | InChI=1S/C30H46O7/c1-15-13-30(37-26(15,3)4)28(6)24-22(35-30)12-20-19-8-7-17-11-18(34-16(2)31)9-10-27(17,5)23(19)21(32)14-29(20,24)25(33)36-28/h15,17-25,32-33H,7-14H2,1-6H3 |
| InChI Key | QIIQIIUEZGRUMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O7 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (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/2023/11/08c61800-8109-11ee-a654-c31d4be41fc5.jpg "2D Structure of (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 | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.7566 | 75.66% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 0.7127 | 71.27% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.8130 | 81.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.6349 | 63.49% |
| P-glycoprotein inhibitior | - | 0.4856 | 48.56% |
| P-glycoprotein substrate | + | 0.5701 | 57.01% |
| CYP3A4 substrate | + | 0.7513 | 75.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.7332 | 73.32% |
| CYP2C9 inhibition | - | 0.8424 | 84.24% |
| CYP2C19 inhibition | - | 0.8153 | 81.53% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | - | 0.7801 | 78.01% |
| CYP2C8 inhibition | + | 0.5442 | 54.42% |
| CYP inhibitory promiscuity | - | 0.9482 | 94.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5196 | 51.96% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9366 | 93.66% |
| Skin irritation | + | 0.5086 | 50.86% |
| Skin corrosion | - | 0.8971 | 89.71% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4770 | 47.70% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6467 | 64.67% |
| skin sensitisation | - | 0.8700 | 87.00% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5855 | 58.55% |
| Acute Oral Toxicity (c) | I | 0.5112 | 51.12% |
| Estrogen receptor binding | + | 0.7380 | 73.80% |
| Androgen receptor binding | + | 0.7405 | 74.05% |
| Thyroid receptor binding | + | 0.5585 | 55.85% |
| Glucocorticoid receptor binding | + | 0.6921 | 69.21% |
| Aromatase binding | + | 0.7623 | 76.23% |
| PPAR gamma | + | 0.6375 | 63.75% |
| Honey bee toxicity | - | 0.6206 | 62.06% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
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 | 98.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.92% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.29% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.26% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.66% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.45% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.32% | 92.94% |
| CHEMBL204 | P00734 | Thrombin | 87.55% | 96.01% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.51% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.43% | 98.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.35% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.76% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.67% | 96.38% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.99% | 97.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.91% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.33% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.70% | 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 | 75309454 |
| LOTUS | LTS0061725 |
| wikiData | Q105221416 |