[4,4,13,14-Tetramethyl-17-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
| Internal ID | 0a9805de-9b66-4c5b-a8a0-bde51d0dd5a6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [4,4,13,14-tetramethyl-17-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O5/c1-19-8-10-25(37-28(19)35)20(2)22-12-15-31(7)23-9-11-26-29(4,5)27(34)14-17-32(26,18-36-21(3)33)24(23)13-16-30(22,31)6/h8,20,22,25-26H,9-18H2,1-7H3 |
| InChI Key | JLDSFXNHQDGIKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O5 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [4,4,13,14-Tetramethyl-17-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1b90e1a0-87c9-11ee-a171-ff050a858720.jpg "2D Structure of [4,4,13,14-Tetramethyl-17-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.6424 | 64.24% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8643 | 86.43% |
| OATP2B1 inhibitior | - | 0.8636 | 86.36% |
| OATP1B1 inhibitior | + | 0.8057 | 80.57% |
| OATP1B3 inhibitior | + | 0.8924 | 89.24% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9466 | 94.66% |
| P-glycoprotein inhibitior | + | 0.8188 | 81.88% |
| P-glycoprotein substrate | - | 0.5837 | 58.37% |
| CYP3A4 substrate | + | 0.6816 | 68.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9102 | 91.02% |
| CYP3A4 inhibition | - | 0.7662 | 76.62% |
| CYP2C9 inhibition | - | 0.8162 | 81.62% |
| CYP2C19 inhibition | - | 0.8852 | 88.52% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.8148 | 81.48% |
| CYP2C8 inhibition | + | 0.6296 | 62.96% |
| CYP inhibitory promiscuity | - | 0.7175 | 71.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6672 | 66.72% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | - | 0.5681 | 56.81% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7183 | 71.83% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6715 | 67.15% |
| skin sensitisation | - | 0.7868 | 78.68% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6589 | 65.89% |
| Acute Oral Toxicity (c) | III | 0.7271 | 72.71% |
| Estrogen receptor binding | + | 0.8099 | 80.99% |
| Androgen receptor binding | + | 0.7311 | 73.11% |
| Thyroid receptor binding | + | 0.6322 | 63.22% |
| Glucocorticoid receptor binding | + | 0.8319 | 83.19% |
| Aromatase binding | + | 0.7792 | 77.92% |
| PPAR gamma | + | 0.6657 | 66.57% |
| Honey bee toxicity | - | 0.7896 | 78.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 96.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.74% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.18% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.82% | 97.25% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 89.47% | 91.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.09% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.84% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.49% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 84.99% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.82% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.96% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.94% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.61% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814318 |
| LOTUS | LTS0195771 |
| wikiData | Q104169649 |