(3S,5S,6S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol
| Internal ID | b40b523e-8a01-45e4-a3f5-a2dc5df3f491 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5S,6S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol |
| SMILES (Canonical) | CC12CCC3C(C1CC(C2)O)CC(C4C3(CCC(C4)O)C)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2)O)C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O |
| InChI | InChI=1S/C19H32O3/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/h11-17,20-22H,3-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,17-,18+,19+/m0/s1 |
| InChI Key | ZAWMFAFHPALWCD-ROZXZSPTSA-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 | 3.00 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3S,5S,6S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol](https://plantaedb.com/storage/docs/compounds/2023/07/03219790-2595-11ee-bfbf-497f02b2206a.jpg "2D Structure of (3S,5S,6S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | - | 0.5179 | 51.79% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5316 | 53.16% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6833 | 68.33% |
| P-glycoprotein inhibitior | - | 0.8842 | 88.42% |
| P-glycoprotein substrate | - | 0.7654 | 76.54% |
| CYP3A4 substrate | + | 0.6793 | 67.93% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | - | 0.8997 | 89.97% |
| CYP2C9 inhibition | - | 0.8826 | 88.26% |
| CYP2C19 inhibition | - | 0.9307 | 93.07% |
| CYP2D6 inhibition | - | 0.9641 | 96.41% |
| CYP1A2 inhibition | - | 0.6121 | 61.21% |
| CYP2C8 inhibition | - | 0.8064 | 80.64% |
| CYP inhibitory promiscuity | - | 0.9383 | 93.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5638 | 56.38% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.8873 | 88.73% |
| Skin irritation | + | 0.4895 | 48.95% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6983 | 69.83% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6885 | 68.85% |
| skin sensitisation | - | 0.6667 | 66.67% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6767 | 67.67% |
| Acute Oral Toxicity (c) | III | 0.8034 | 80.34% |
| Estrogen receptor binding | + | 0.8347 | 83.47% |
| Androgen receptor binding | + | 0.6473 | 64.73% |
| Thyroid receptor binding | + | 0.7590 | 75.90% |
| Glucocorticoid receptor binding | + | 0.7998 | 79.98% |
| Aromatase binding | + | 0.7155 | 71.55% |
| PPAR gamma | - | 0.7441 | 74.41% |
| Honey bee toxicity | - | 0.7803 | 78.03% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9139 | 91.39% |
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 | 94.78% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.97% | 95.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.29% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.67% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.01% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.55% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.55% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.20% | 95.58% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.71% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.32% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.89% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.73% | 96.43% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.42% | 95.88% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.28% | 95.93% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.95% | 91.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.94% | 92.94% |
| CHEMBL204 | P00734 | Thrombin | 84.22% | 96.01% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.15% | 89.05% |
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compound!
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