2-[1-[3-hydroxy-10-(hydroxymethyl)-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one
| Internal ID | 19059502-42fd-4dac-8a45-e5f3332d80c5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[1-[3-hydroxy-10-(hydroxymethyl)-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O4/c1-18-7-9-23(34-26(18)33)19(2)20-11-14-29(6)21-8-10-24-27(3,4)25(32)13-16-30(24,17-31)22(21)12-15-28(20,29)5/h7,19-20,23-25,31-32H,8-17H2,1-6H3 |
| InChI Key | VNNIDEFVIYLHAM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[1-[3-hydroxy-10-(hydroxymethyl)-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/f913cac0-81c6-11ee-8a1c-db61bee19519.jpg "2D Structure of 2-[1-[3-hydroxy-10-(hydroxymethyl)-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | - | 0.5729 | 57.29% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8522 | 85.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8500 | 85.00% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.8212 | 82.12% |
| OCT2 inhibitior | + | 0.5432 | 54.32% |
| BSEP inhibitior | + | 0.9515 | 95.15% |
| P-glycoprotein inhibitior | + | 0.5808 | 58.08% |
| P-glycoprotein substrate | - | 0.6377 | 63.77% |
| CYP3A4 substrate | + | 0.6736 | 67.36% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.6822 | 68.22% |
| CYP2C9 inhibition | - | 0.9032 | 90.32% |
| CYP2C19 inhibition | - | 0.9402 | 94.02% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.8528 | 85.28% |
| CYP2C8 inhibition | + | 0.5089 | 50.89% |
| CYP inhibitory promiscuity | - | 0.8692 | 86.92% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6640 | 66.40% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | + | 0.5404 | 54.04% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7485 | 74.85% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8426 | 84.26% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5769 | 57.69% |
| Acute Oral Toxicity (c) | III | 0.7503 | 75.03% |
| Estrogen receptor binding | + | 0.7331 | 73.31% |
| Androgen receptor binding | + | 0.7598 | 75.98% |
| Thyroid receptor binding | + | 0.6027 | 60.27% |
| Glucocorticoid receptor binding | + | 0.8440 | 84.40% |
| Aromatase binding | + | 0.7941 | 79.41% |
| PPAR gamma | + | 0.6409 | 64.09% |
| Honey bee toxicity | - | 0.8185 | 81.85% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9750 | 97.50% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.96% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.28% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.29% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.21% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.61% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.38% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.77% | 85.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.53% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.43% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.87% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.71% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.59% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.85% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163064759 |
| LOTUS | LTS0016832 |
| wikiData | Q104199627 |