(5R,8R,9R,10R,13R,14S)-13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
| Internal ID | 73351ec5-0ab5-43e0-8a37-97c55d459e83 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (5R,8R,9R,10R,13R,14S)-13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(C=CC1=O)C)CCC4(C3(CCC4=O)C)O)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@]4([C@]2(CCC4=O)C)O)(C=CC(=O)C3(C)C)C |
| InChI | InChI=1S/C22H32O3/c1-18(2)14-6-11-20(4)15(19(14,3)10-8-16(18)23)7-13-22(25)17(24)9-12-21(20,22)5/h8,10,14-15,25H,6-7,9,11-13H2,1-5H3/t14-,15+,19-,20+,21-,22-/m0/s1 |
| InChI Key | IIJNLYZZSXXPOF-SKRDFNIVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5R,8R,9R,10R,13R,14S)-13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/073c8900-8533-11ee-8c96-35a79de9ee21.jpg "2D Structure of (5R,8R,9R,10R,13R,14S)-13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7103 | 71.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8453 | 84.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5697 | 56.97% |
| P-glycoprotein inhibitior | - | 0.6028 | 60.28% |
| P-glycoprotein substrate | - | 0.8397 | 83.97% |
| CYP3A4 substrate | + | 0.6180 | 61.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.7750 | 77.50% |
| CYP2C9 inhibition | - | 0.8624 | 86.24% |
| CYP2C19 inhibition | - | 0.7052 | 70.52% |
| CYP2D6 inhibition | - | 0.9663 | 96.63% |
| CYP1A2 inhibition | - | 0.9062 | 90.62% |
| CYP2C8 inhibition | - | 0.8256 | 82.56% |
| CYP inhibitory promiscuity | - | 0.9530 | 95.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6198 | 61.98% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9608 | 96.08% |
| Skin irritation | + | 0.6875 | 68.75% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5801 | 58.01% |
| skin sensitisation | - | 0.6109 | 61.09% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7280 | 72.80% |
| Acute Oral Toxicity (c) | III | 0.4075 | 40.75% |
| Estrogen receptor binding | + | 0.8253 | 82.53% |
| Androgen receptor binding | + | 0.7156 | 71.56% |
| Thyroid receptor binding | + | 0.7763 | 77.63% |
| Glucocorticoid receptor binding | + | 0.8243 | 82.43% |
| Aromatase binding | + | 0.8145 | 81.45% |
| PPAR gamma | - | 0.4914 | 49.14% |
| Honey bee toxicity | - | 0.9136 | 91.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 95.27% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.44% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.64% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.91% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.44% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.14% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.11% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.95% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.89% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.81% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.14% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.58% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102274709 |
| LOTUS | LTS0090954 |
| wikiData | Q105113564 |