(3S,5R,7S,8S,9S,10S,13S,14S,16S)-3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
| Internal ID | 4f56eac5-3c82-4d9f-9b28-349c571cc345 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5R,7S,8S,9S,10S,13S,14S,16S)-3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one |
| SMILES (Canonical) | CC12CCC(CC1CC(C3C2C(=O)CC4(C3CC(C4)O)C)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C[C@@H]1C[C@@H]([C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3C[C@@H](C4)O)C)O)O |
| InChI | InChI=1S/C19H30O4/c1-18-8-12(21)7-13(18)16-14(22)6-10-5-11(20)3-4-19(10,2)17(16)15(23)9-18/h10-14,16-17,20-22H,3-9H2,1-2H3/t10-,11+,12+,13+,14+,16-,17+,18+,19+/m1/s1 |
| InChI Key | IQWPIVUYONOUOY-OSFBZOPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O4 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3S,5R,7S,8S,9S,10S,13S,14S,16S)-3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one](https://plantaedb.com/storage/docs/compounds/2023/07/433f9490-261f-11ee-bf5f-d10c90a0b7e5.jpg "2D Structure of (3S,5R,7S,8S,9S,10S,13S,14S,16S)-3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.5736 | 57.36% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7241 | 72.41% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8722 | 87.22% |
| OATP1B3 inhibitior | + | 0.9615 | 96.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.7770 | 77.70% |
| P-glycoprotein inhibitior | - | 0.8613 | 86.13% |
| P-glycoprotein substrate | - | 0.7439 | 74.39% |
| CYP3A4 substrate | + | 0.7024 | 70.24% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8407 | 84.07% |
| CYP2C9 inhibition | - | 0.9149 | 91.49% |
| CYP2C19 inhibition | - | 0.9656 | 96.56% |
| CYP2D6 inhibition | - | 0.9647 | 96.47% |
| CYP1A2 inhibition | - | 0.7307 | 73.07% |
| CYP2C8 inhibition | - | 0.8702 | 87.02% |
| CYP inhibitory promiscuity | - | 0.9688 | 96.88% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6235 | 62.35% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9646 | 96.46% |
| Skin irritation | + | 0.5785 | 57.85% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.5960 | 59.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6554 | 65.54% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5633 | 56.33% |
| skin sensitisation | - | 0.7762 | 77.62% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8869 | 88.69% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6077 | 60.77% |
| Acute Oral Toxicity (c) | III | 0.8042 | 80.42% |
| Estrogen receptor binding | + | 0.8309 | 83.09% |
| Androgen receptor binding | + | 0.6766 | 67.66% |
| Thyroid receptor binding | + | 0.7097 | 70.97% |
| Glucocorticoid receptor binding | + | 0.7824 | 78.24% |
| Aromatase binding | + | 0.6369 | 63.69% |
| PPAR gamma | - | 0.8007 | 80.07% |
| Honey bee toxicity | - | 0.8519 | 85.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9497 | 94.97% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.54% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.20% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.68% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.29% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.80% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.68% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.26% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.23% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.85% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.25% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.20% | 97.05% |
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