(3S,5S,8S,9S,10R,13R,14S,16S)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
| Internal ID | 9540e4bf-87cd-4850-98ee-59796069b949 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5S,8S,9S,10R,13R,14S,16S)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC12CCC3C(C1CC(C2)O)CC(=O)C4C3(CCC(C4)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C |
| InChI | InChI=1S/C19H30O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h11-16,20-21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18+,19+/m0/s1 |
| InChI Key | RPSMMZVJXWXNQX-BMHVKFLUSA-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,10R,13R,14S,16S)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/07/74c3cb70-2581-11ee-ad9d-25968adf7e4d.jpg "2D Structure of (3S,5S,8S,9S,10R,13R,14S,16S)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6811 | 68.11% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7299 | 72.99% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.8258 | 82.58% |
| OATP1B3 inhibitior | + | 0.9689 | 96.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5774 | 57.74% |
| P-glycoprotein inhibitior | - | 0.8726 | 87.26% |
| P-glycoprotein substrate | - | 0.7360 | 73.60% |
| CYP3A4 substrate | + | 0.6926 | 69.26% |
| 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 | - | 0.8504 | 85.04% |
| CYP inhibitory promiscuity | - | 0.9603 | 96.03% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5622 | 56.22% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9664 | 96.64% |
| Skin irritation | + | 0.5461 | 54.61% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7494 | 74.94% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6992 | 69.92% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8757 | 87.57% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6906 | 69.06% |
| Acute Oral Toxicity (c) | III | 0.7698 | 76.98% |
| Estrogen receptor binding | + | 0.9084 | 90.84% |
| Androgen receptor binding | + | 0.7439 | 74.39% |
| Thyroid receptor binding | + | 0.7353 | 73.53% |
| Glucocorticoid receptor binding | + | 0.8456 | 84.56% |
| Aromatase binding | + | 0.6425 | 64.25% |
| PPAR gamma | - | 0.8001 | 80.01% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.10% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.94% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.84% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.04% | 96.43% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.99% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.74% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.74% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.04% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.17% | 96.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.13% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.05% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.40% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.19% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
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