5-[9,14,16-Trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
| Internal ID | 539e7afe-27e5-431d-ab2b-d73dcdc7e09e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one |
| SMILES (Canonical) | CC12CC(C3C(C14C(O4)CC2C5=COC(=O)C=C5)CCC6(C3(CCC(C6)O)CO)O)O |
| SMILES (Isomeric) | CC12CC(C3C(C14C(O4)CC2C5=COC(=O)C=C5)CCC6(C3(CCC(C6)O)CO)O)O |
| InChI | InChI=1S/C24H32O7/c1-21-10-17(27)20-15(5-7-23(29)9-14(26)4-6-22(20,23)12-25)24(21)18(31-24)8-16(21)13-2-3-19(28)30-11-13/h2-3,11,14-18,20,25-27,29H,4-10,12H2,1H3 |
| InChI Key | LKJCXBYOBRRWCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-[9,14,16-Trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6d4bbe20-8162-11ee-985e-87afc3ed4993.jpg "2D Structure of 5-[9,14,16-Trihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9429 | 94.29% |
| Caco-2 | - | 0.7898 | 78.98% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7610 | 76.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | + | 0.9199 | 91.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7923 | 79.23% |
| BSEP inhibitior | + | 0.7115 | 71.15% |
| P-glycoprotein inhibitior | - | 0.7612 | 76.12% |
| P-glycoprotein substrate | - | 0.6367 | 63.67% |
| CYP3A4 substrate | + | 0.7185 | 71.85% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8360 | 83.60% |
| CYP3A4 inhibition | - | 0.5225 | 52.25% |
| CYP2C9 inhibition | - | 0.8202 | 82.02% |
| CYP2C19 inhibition | - | 0.8371 | 83.71% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.8291 | 82.91% |
| CYP2C8 inhibition | + | 0.4822 | 48.22% |
| CYP inhibitory promiscuity | - | 0.8896 | 88.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5940 | 59.40% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9804 | 98.04% |
| Skin irritation | - | 0.6896 | 68.96% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8245 | 82.45% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5219 | 52.19% |
| skin sensitisation | - | 0.8999 | 89.99% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4642 | 46.42% |
| Acute Oral Toxicity (c) | I | 0.3355 | 33.55% |
| Estrogen receptor binding | + | 0.8926 | 89.26% |
| Androgen receptor binding | + | 0.7642 | 76.42% |
| Thyroid receptor binding | + | 0.5562 | 55.62% |
| Glucocorticoid receptor binding | + | 0.6979 | 69.79% |
| Aromatase binding | + | 0.7857 | 78.57% |
| PPAR gamma | + | 0.6958 | 69.58% |
| Honey bee toxicity | - | 0.8221 | 82.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9517 | 95.17% |
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 | 97.57% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.14% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.37% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.21% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.82% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.69% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.15% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.06% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.12% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.72% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.57% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.38% | 97.28% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.84% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.07% | 92.88% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.98% | 93.04% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.39% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85122476 |
| LOTUS | LTS0039453 |
| wikiData | Q105153073 |