(3S,5S,8S,9S,10S,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
| Internal ID | 3aa5df99-9116-43f5-8efd-c8685120764d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5S,8S,9S,10S,13S,14S,16R)-3,16-dihydroxy-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(CC1CCC3C2C(=O)CC4(C3CC(C4)O)C)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3C[C@H](C4)O)C)O |
| InChI | InChI=1S/C19H30O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,17+,18-,19-/m0/s1 |
| InChI Key | OGTAAAIBHKSLGA-RKSYBCDHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8S,9S,10S,13S,14S,16R)-3,16-dihydroxy-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/e814b050-2566-11ee-bdd9-c7fd45d6d165.jpg "2D Structure of (3S,5S,8S,9S,10S,13S,14S,16R)-3,16-dihydroxy-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 | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6941 | 69.41% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7299 | 72.99% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.9689 | 96.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6186 | 61.86% |
| P-glycoprotein inhibitior | - | 0.8471 | 84.71% |
| P-glycoprotein substrate | - | 0.7201 | 72.01% |
| CYP3A4 substrate | + | 0.6970 | 69.70% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8786 | 87.86% |
| CYP2C9 inhibition | - | 0.8716 | 87.16% |
| CYP2C19 inhibition | - | 0.9542 | 95.42% |
| CYP2D6 inhibition | - | 0.9667 | 96.67% |
| CYP1A2 inhibition | - | 0.7551 | 75.51% |
| CYP2C8 inhibition | - | 0.8696 | 86.96% |
| CYP inhibitory promiscuity | - | 0.9603 | 96.03% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5622 | 56.22% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9602 | 96.02% |
| Skin irritation | + | 0.5461 | 54.61% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.7356 | 73.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6534 | 65.34% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6447 | 64.47% |
| skin sensitisation | - | 0.6992 | 69.92% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8757 | 87.57% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4780 | 47.80% |
| Acute Oral Toxicity (c) | III | 0.7698 | 76.98% |
| Estrogen receptor binding | + | 0.8954 | 89.54% |
| Androgen receptor binding | + | 0.7839 | 78.39% |
| Thyroid receptor binding | + | 0.7657 | 76.57% |
| Glucocorticoid receptor binding | + | 0.8191 | 81.91% |
| Aromatase binding | + | 0.6546 | 65.46% |
| PPAR gamma | - | 0.8273 | 82.73% |
| Honey bee toxicity | - | 0.8015 | 80.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9369 | 93.69% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.48% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.41% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.41% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.53% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.52% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.26% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.91% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.75% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.70% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.29% | 97.05% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.70% | 98.03% |
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