Jgd4N79M5A
| Internal ID | 6bbc893b-f32e-4f6a-af97-4d70c9e71b17 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol |
| SMILES (Canonical) | CC12CCC3C(C1CCC2O)C(CC4C3(CCC(C4)O)C)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O |
| InChI | InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16+,17+,18+,19+/m1/s1 |
| InChI Key | UFGLFVVFQFFPSV-ZWPGJAPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O3 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| UNII-JGD4N79M5A |
| 3beta,7beta,17beta-trihydroxy-5alpha-androstane |
| Androstane-3,7,17-triol, (3beta,5alpha,7beta,17beta)- |
| 5alpha-androstan-3beta,7beta,17beta-triol |
| 49644-03-3 |
| (3beta,5alpha,7beta,17beta)-Androstane-3,7,17-triol |
| SCHEMBL4304678 |
| UFGLFVVFQFFPSV-ZWPGJAPDSA-N |
| 5alpha-androstane-3beta,7beta,17beta-triol |
| 5.ALPHA.-ANDROSTAN-3.BETA.,7.BETA.,17.BETA.-TRIOL |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.5404 | 54.04% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5846 | 58.46% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.9696 | 96.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7083 | 70.83% |
| P-glycoprotein inhibitior | - | 0.8403 | 84.03% |
| P-glycoprotein substrate | - | 0.7493 | 74.93% |
| CYP3A4 substrate | + | 0.7364 | 73.64% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | - | 0.8759 | 87.59% |
| CYP2C9 inhibition | - | 0.9145 | 91.45% |
| CYP2C19 inhibition | - | 0.9433 | 94.33% |
| CYP2D6 inhibition | - | 0.9693 | 96.93% |
| CYP1A2 inhibition | - | 0.6127 | 61.27% |
| CYP2C8 inhibition | - | 0.8596 | 85.96% |
| CYP inhibitory promiscuity | - | 0.9254 | 92.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5460 | 54.60% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8887 | 88.87% |
| Skin irritation | + | 0.6017 | 60.17% |
| Skin corrosion | - | 0.9013 | 90.13% |
| Ames mutagenesis | - | 0.6844 | 68.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6627 | 66.27% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5026 | 50.26% |
| skin sensitisation | - | 0.6977 | 69.77% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6095 | 60.95% |
| Acute Oral Toxicity (c) | III | 0.7077 | 70.77% |
| Estrogen receptor binding | + | 0.8511 | 85.11% |
| Androgen receptor binding | + | 0.6609 | 66.09% |
| Thyroid receptor binding | + | 0.7398 | 73.98% |
| Glucocorticoid receptor binding | + | 0.8096 | 80.96% |
| Aromatase binding | + | 0.7230 | 72.30% |
| PPAR gamma | - | 0.7232 | 72.32% |
| Honey bee toxicity | - | 0.8423 | 84.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9519 | 95.19% |
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 | 94.48% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.15% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.14% | 96.43% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.10% | 98.35% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.23% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.58% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.86% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.32% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.97% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.00% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.64% | 89.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.37% | 94.75% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.33% | 95.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.21% | 92.86% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.49% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.30% | 94.45% |
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compound!
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