(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-5,14,16-trihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde
| Internal ID | ebe13a12-2218-48cb-99b4-0ab081b3fbfc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-5,14,16-trihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O7/c1-21-7-5-15-16(6-9-23(29)10-14(26)4-8-22(15,23)12-25)24(21)20(31-24)19(28)18(21)13-2-3-17(27)30-11-13/h2-3,11-12,14-16,18-20,26,28-29H,4-10H2,1H3/t14-,15-,16+,18-,19+,20+,21+,22-,23-,24+/m0/s1 |
| InChI Key | OKUGDIFBWYYPKT-XFIALOPGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-5,14,16-trihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/da5dc830-8753-11ee-ade1-f5ac5c94479c.jpg "2D Structure of (1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-5,14,16-trihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9223 | 92.23% |
| Caco-2 | - | 0.7951 | 79.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7344 | 73.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8496 | 84.96% |
| OATP1B3 inhibitior | + | 0.8943 | 89.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8858 | 88.58% |
| BSEP inhibitior | + | 0.7341 | 73.41% |
| P-glycoprotein inhibitior | - | 0.6948 | 69.48% |
| P-glycoprotein substrate | - | 0.6257 | 62.57% |
| CYP3A4 substrate | + | 0.6956 | 69.56% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | + | 0.5066 | 50.66% |
| CYP2C9 inhibition | - | 0.8630 | 86.30% |
| CYP2C19 inhibition | - | 0.8699 | 86.99% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | - | 0.7776 | 77.76% |
| CYP2C8 inhibition | + | 0.5921 | 59.21% |
| CYP inhibitory promiscuity | - | 0.9696 | 96.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4998 | 49.98% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9703 | 97.03% |
| Skin irritation | - | 0.6221 | 62.21% |
| Skin corrosion | - | 0.8919 | 89.19% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6788 | 67.88% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8860 | 88.60% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5420 | 54.20% |
| Acute Oral Toxicity (c) | I | 0.3311 | 33.11% |
| Estrogen receptor binding | + | 0.9437 | 94.37% |
| Androgen receptor binding | + | 0.7672 | 76.72% |
| Thyroid receptor binding | + | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | + | 0.7273 | 72.73% |
| Aromatase binding | + | 0.8042 | 80.42% |
| PPAR gamma | + | 0.5987 | 59.87% |
| Honey bee toxicity | - | 0.7855 | 78.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 | 95.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.45% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.30% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.04% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.33% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.42% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.67% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.63% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.60% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.39% | 92.97% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.59% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.44% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.92% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.78% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.65% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.01% | 93.40% |
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 | 163044399 |
| LOTUS | LTS0040012 |
| wikiData | Q105193768 |