5-(9,14,16-Trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)pyran-2-one
| Internal ID | 376ac86a-cf05-41f4-9a81-f377cdd00d48 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-(9,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-21-7-5-14(25)10-23(21,28)8-6-15-20(21)17(26)11-22(2)16(9-18-24(15,22)30-18)13-3-4-19(27)29-12-13/h3-4,12,14-18,20,25-26,28H,5-11H2,1-2H3 |
| InChI Key | BWPWHFUZSHEWAZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-(9,14,16-Trihydroxy-7,11-dimethyl-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/eeb0b170-85b3-11ee-a499-1734bda2d844.jpg "2D Structure of 5-(9,14,16-Trihydroxy-7,11-dimethyl-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 | + | 0.9580 | 95.80% |
| Caco-2 | - | 0.6995 | 69.95% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7418 | 74.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8293 | 82.93% |
| OATP1B3 inhibitior | + | 0.8901 | 89.01% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8858 | 88.58% |
| BSEP inhibitior | + | 0.8231 | 82.31% |
| P-glycoprotein inhibitior | - | 0.7475 | 74.75% |
| P-glycoprotein substrate | - | 0.6904 | 69.04% |
| CYP3A4 substrate | + | 0.7155 | 71.55% |
| CYP2C9 substrate | - | 0.6098 | 60.98% |
| CYP2D6 substrate | - | 0.8306 | 83.06% |
| CYP3A4 inhibition | + | 0.5777 | 57.77% |
| CYP2C9 inhibition | - | 0.8339 | 83.39% |
| CYP2C19 inhibition | - | 0.8883 | 88.83% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.5568 | 55.68% |
| CYP inhibitory promiscuity | - | 0.9319 | 93.19% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5604 | 56.04% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9751 | 97.51% |
| Skin irritation | - | 0.6247 | 62.47% |
| Skin corrosion | - | 0.9049 | 90.49% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7842 | 78.42% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8732 | 87.32% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5631 | 56.31% |
| Acute Oral Toxicity (c) | I | 0.3724 | 37.24% |
| Estrogen receptor binding | + | 0.8882 | 88.82% |
| Androgen receptor binding | + | 0.7521 | 75.21% |
| Thyroid receptor binding | + | 0.6066 | 60.66% |
| Glucocorticoid receptor binding | + | 0.7448 | 74.48% |
| Aromatase binding | + | 0.8054 | 80.54% |
| PPAR gamma | + | 0.6714 | 67.14% |
| Honey bee toxicity | - | 0.8018 | 80.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 | 96.70% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.04% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.81% | 90.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.52% | 97.28% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.68% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.49% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.44% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.07% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.44% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.12% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.31% | 89.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.70% | 95.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.61% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.58% | 93.99% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.04% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.02% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163086649 |
| LOTUS | LTS0057232 |
| wikiData | Q104947514 |