(4S,5R,10S,13R,14R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyloxolan-2-yl]ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | d5104df3-8a66-4ac2-bdf8-bb17b6e5ba9b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (4S,5R,10S,13R,14R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyloxolan-2-yl]ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O2/c1-18-20-8-9-23-22(27(20,5)15-12-24(18)30)11-17-28(6)21(10-16-29(23,28)7)19(2)25-13-14-26(3,4)31-25/h18-21,25H,8-17H2,1-7H3/t18-,19-,20+,21+,25-,27-,28+,29-/m0/s1 |
| InChI Key | JECACBMOJQISKJ-RWSPHGEDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 7.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4S,5R,10S,13R,14R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyloxolan-2-yl]ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/66029580-86d3-11ee-bd96-777c6113be1c.jpg "2D Structure of (4S,5R,10S,13R,14R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyloxolan-2-yl]ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6894 | 68.94% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5927 | 59.27% |
| OATP2B1 inhibitior | - | 0.7238 | 72.38% |
| OATP1B1 inhibitior | + | 0.8625 | 86.25% |
| OATP1B3 inhibitior | + | 0.9762 | 97.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6983 | 69.83% |
| P-glycoprotein inhibitior | + | 0.5742 | 57.42% |
| P-glycoprotein substrate | - | 0.7172 | 71.72% |
| CYP3A4 substrate | + | 0.6668 | 66.68% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.7795 | 77.95% |
| CYP3A4 inhibition | - | 0.7314 | 73.14% |
| CYP2C9 inhibition | - | 0.9167 | 91.67% |
| CYP2C19 inhibition | + | 0.5894 | 58.94% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.6117 | 61.17% |
| CYP2C8 inhibition | - | 0.5820 | 58.20% |
| CYP inhibitory promiscuity | - | 0.6945 | 69.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4853 | 48.53% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9338 | 93.38% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6764 | 67.64% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.5903 | 59.03% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5885 | 58.85% |
| Acute Oral Toxicity (c) | III | 0.7811 | 78.11% |
| Estrogen receptor binding | + | 0.8256 | 82.56% |
| Androgen receptor binding | + | 0.7857 | 78.57% |
| Thyroid receptor binding | + | 0.7713 | 77.13% |
| Glucocorticoid receptor binding | + | 0.8847 | 88.47% |
| Aromatase binding | + | 0.7597 | 75.97% |
| PPAR gamma | + | 0.5827 | 58.27% |
| Honey bee toxicity | - | 0.6556 | 65.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.50% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.02% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.51% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.65% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.20% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.67% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.51% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.07% | 94.75% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.71% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.98% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.76% | 85.11% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.84% | 92.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.48% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.73% | 93.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.68% | 90.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.53% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.22% | 95.89% |
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 | 163022953 |
| LOTUS | LTS0153140 |
| wikiData | Q105125956 |