(1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15-trioxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
| Internal ID | 49b9a7ab-0fb5-4726-a2fc-8fd46e59e63a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15-trioxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione |
| SMILES (Canonical) | CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)CC5C7=COC=C7)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)C[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C |
| InChI | InChI=1S/C27H32O7/c1-23(2)18-10-19(29)25(4)17(26(18)13-32-21(30)11-20(26)33-23)5-7-24(3)15(14-6-8-31-12-14)9-16(28)22-27(24,25)34-22/h6,8,12,15,17-18,20,22H,5,7,9-11,13H2,1-4H3/t15-,17-,18-,20-,22+,24-,25-,26+,27+/m0/s1 |
| InChI Key | VHLJDTBGULNCGF-FHNYMBEASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O7 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 95.30 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15-trioxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione](https://plantaedb.com/storage/docs/compounds/2023/11/03e08e70-8424-11ee-94b7-0d91ed386109.jpg "2D Structure of (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15-trioxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | - | 0.7162 | 71.62% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8017 | 80.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7819 | 78.19% |
| OATP1B3 inhibitior | + | 0.9807 | 98.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9597 | 95.97% |
| P-glycoprotein inhibitior | + | 0.7007 | 70.07% |
| P-glycoprotein substrate | - | 0.5553 | 55.53% |
| CYP3A4 substrate | + | 0.6696 | 66.96% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8231 | 82.31% |
| CYP3A4 inhibition | + | 0.6355 | 63.55% |
| CYP2C9 inhibition | - | 0.7868 | 78.68% |
| CYP2C19 inhibition | - | 0.7920 | 79.20% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.7993 | 79.93% |
| CYP2C8 inhibition | + | 0.6468 | 64.68% |
| CYP inhibitory promiscuity | - | 0.9312 | 93.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6118 | 61.18% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.5544 | 55.44% |
| Skin irritation | - | 0.7520 | 75.20% |
| Skin corrosion | - | 0.9028 | 90.28% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7775 | 77.75% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6945 | 69.45% |
| skin sensitisation | - | 0.8635 | 86.35% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7585 | 75.85% |
| Acute Oral Toxicity (c) | III | 0.4425 | 44.25% |
| Estrogen receptor binding | + | 0.8912 | 89.12% |
| Androgen receptor binding | + | 0.8245 | 82.45% |
| Thyroid receptor binding | + | 0.6683 | 66.83% |
| Glucocorticoid receptor binding | + | 0.9158 | 91.58% |
| Aromatase binding | + | 0.8387 | 83.87% |
| PPAR gamma | + | 0.7520 | 75.20% |
| Honey bee toxicity | - | 0.7912 | 79.12% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.55% | 92.97% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.05% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.24% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.94% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.52% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.15% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.02% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.53% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.39% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.95% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.89% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.24% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.73% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.99% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.38% | 86.33% |
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 | 163079177 |
| LOTUS | LTS0204402 |
| wikiData | Q105286473 |