5-[(1S,4R,6R,7R,10S,14S,16S,19S)-10,14,16-trihydroxy-2-methoxy-6-methyl-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-7-yl]pyran-2-one
| Internal ID | 48f6cb82-49aa-4f8c-ab10-8dc2b4269440 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[(1S,4R,6R,7R,10S,14S,16S,19S)-10,14,16-trihydroxy-2-methoxy-6-methyl-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-7-yl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O7/c1-22-12-18-20-17(25(22,29)10-7-16(22)14-3-4-19(27)31-13-14)6-8-23(28)11-15(26)5-9-24(20,23)21(30-2)32-18/h3-4,13,15-18,20-21,26,28-29H,5-12H2,1-2H3/t15-,16+,17?,18+,20+,21?,22+,23-,24+,25-/m0/s1 |
| InChI Key | QSSCMAMORZNLEN-IEXJHRCESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-[(1S,4R,6R,7R,10S,14S,16S,19S)-10,14,16-trihydroxy-2-methoxy-6-methyl-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-7-yl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/70f08c80-8461-11ee-9167-4f4836087cb9.jpg "2D Structure of 5-[(1S,4R,6R,7R,10S,14S,16S,19S)-10,14,16-trihydroxy-2-methoxy-6-methyl-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-7-yl]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9644 | 96.44% |
| Caco-2 | - | 0.7072 | 70.72% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7788 | 77.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8473 | 84.73% |
| OATP1B3 inhibitior | + | 0.8886 | 88.86% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | + | 0.5875 | 58.75% |
| P-glycoprotein inhibitior | - | 0.7191 | 71.91% |
| P-glycoprotein substrate | - | 0.7715 | 77.15% |
| CYP3A4 substrate | + | 0.7049 | 70.49% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | + | 0.5124 | 51.24% |
| CYP2C9 inhibition | - | 0.8394 | 83.94% |
| CYP2C19 inhibition | - | 0.8837 | 88.37% |
| CYP2D6 inhibition | - | 0.8881 | 88.81% |
| CYP1A2 inhibition | - | 0.8008 | 80.08% |
| CYP2C8 inhibition | + | 0.5502 | 55.02% |
| CYP inhibitory promiscuity | - | 0.8499 | 84.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4998 | 49.98% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9749 | 97.49% |
| Skin irritation | - | 0.6797 | 67.97% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7265 | 72.65% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5426 | 54.26% |
| skin sensitisation | - | 0.9029 | 90.29% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5688 | 56.88% |
| Acute Oral Toxicity (c) | I | 0.4102 | 41.02% |
| Estrogen receptor binding | + | 0.8093 | 80.93% |
| Androgen receptor binding | + | 0.7432 | 74.32% |
| Thyroid receptor binding | + | 0.5617 | 56.17% |
| Glucocorticoid receptor binding | + | 0.6345 | 63.45% |
| Aromatase binding | + | 0.7567 | 75.67% |
| PPAR gamma | + | 0.6501 | 65.01% |
| Honey bee toxicity | - | 0.7919 | 79.19% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9687 | 96.87% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.42% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.86% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.72% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.17% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.48% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.09% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.38% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.02% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.18% | 97.28% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.62% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.02% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.54% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.53% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.95% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.41% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.99% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.24% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.44% | 97.14% |
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 | 102067835 |
| LOTUS | LTS0006613 |
| wikiData | Q105227295 |