3,4-dimethyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one
| Internal ID | a594d1bd-0417-49da-9867-12c7442394d7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 3,4-dimethyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O3/c1-18(17-24-19(2)20(3)27(33)34-24)21-11-15-31(8)23-9-10-25-28(4,5)26(32)13-14-29(25,6)22(23)12-16-30(21,31)7/h18,21,24-25H,9-17H2,1-8H3 |
| InChI Key | LMVVFTFLNDWZJC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O3 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 7.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,4-dimethyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/0ac85cf0-8693-11ee-9ac1-c9be0feda9a3.jpg "2D Structure of 3,4-dimethyl-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.4942 | 49.42% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7593 | 75.93% |
| OATP2B1 inhibitior | - | 0.8645 | 86.45% |
| OATP1B1 inhibitior | + | 0.8367 | 83.67% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7157 | 71.57% |
| P-glycoprotein inhibitior | + | 0.7216 | 72.16% |
| P-glycoprotein substrate | - | 0.6940 | 69.40% |
| CYP3A4 substrate | + | 0.6523 | 65.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9062 | 90.62% |
| CYP3A4 inhibition | - | 0.6498 | 64.98% |
| CYP2C9 inhibition | - | 0.8852 | 88.52% |
| CYP2C19 inhibition | - | 0.6911 | 69.11% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.7492 | 74.92% |
| CYP2C8 inhibition | + | 0.5427 | 54.27% |
| CYP inhibitory promiscuity | - | 0.7217 | 72.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5728 | 57.28% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | + | 0.5241 | 52.41% |
| Skin corrosion | - | 0.9040 | 90.40% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7092 | 70.92% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5860 | 58.60% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4898 | 48.98% |
| Acute Oral Toxicity (c) | III | 0.8213 | 82.13% |
| Estrogen receptor binding | + | 0.7706 | 77.06% |
| Androgen receptor binding | + | 0.7444 | 74.44% |
| Thyroid receptor binding | + | 0.7280 | 72.80% |
| Glucocorticoid receptor binding | + | 0.8334 | 83.34% |
| Aromatase binding | + | 0.8007 | 80.07% |
| PPAR gamma | + | 0.6063 | 60.63% |
| Honey bee toxicity | - | 0.7548 | 75.48% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 95.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.04% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.04% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.72% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.43% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.54% | 90.08% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 84.78% | 93.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.67% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.40% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.02% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.57% | 82.69% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.33% | 93.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.29% | 97.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.78% | 85.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.76% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.34% | 100.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.14% | 96.09% |
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 | 162999559 |
| LOTUS | LTS0125886 |
| wikiData | Q104171110 |