(5S,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-3,17-diol
| Internal ID | be3b362f-8e2f-4375-a423-9b73da315097 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5S,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-3,17-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13?,14-,15-,16-,17-,18-,19-/m0/s1 |
| InChI Key | CBMYJHIOYJEBSB-DYSINSMMSA-N |
| Popularity | 421 references in papers |
| Molecular Formula | C19H32O2 |
| Molecular Weight | 292.50 g/mol |
| Exact Mass | 292.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL4644154 |
| SCHEMBL18743628 |
![2D Structure of (5S,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-3,17-diol](https://plantaedb.com/storage/docs/compounds/2023/11/52d41a80-85f2-11ee-b2fd-d9615e809509.jpg "2D Structure of (5S,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-3,17-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.6618 | 66.18% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5033 | 50.33% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8117 | 81.17% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6599 | 65.99% |
| P-glycoprotein inhibitior | - | 0.8460 | 84.60% |
| P-glycoprotein substrate | - | 0.7415 | 74.15% |
| CYP3A4 substrate | + | 0.7308 | 73.08% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | - | 0.8729 | 87.29% |
| CYP2C9 inhibition | - | 0.9164 | 91.64% |
| CYP2C19 inhibition | - | 0.9117 | 91.17% |
| CYP2D6 inhibition | - | 0.9658 | 96.58% |
| CYP1A2 inhibition | + | 0.7258 | 72.58% |
| CYP2C8 inhibition | - | 0.8794 | 87.94% |
| CYP inhibitory promiscuity | - | 0.9084 | 90.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4856 | 48.56% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8662 | 86.62% |
| Skin irritation | + | 0.5811 | 58.11% |
| Skin corrosion | - | 0.9046 | 90.46% |
| Ames mutagenesis | - | 0.8479 | 84.79% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6966 | 69.66% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5065 | 50.65% |
| skin sensitisation | - | 0.6069 | 60.69% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7812 | 78.12% |
| Acute Oral Toxicity (c) | III | 0.8274 | 82.74% |
| Estrogen receptor binding | + | 0.9014 | 90.14% |
| Androgen receptor binding | + | 0.8675 | 86.75% |
| Thyroid receptor binding | + | 0.7720 | 77.20% |
| Glucocorticoid receptor binding | + | 0.8548 | 85.48% |
| Aromatase binding | + | 0.7599 | 75.99% |
| PPAR gamma | - | 0.7558 | 75.58% |
| Honey bee toxicity | - | 0.7853 | 78.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9285 | 92.85% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
4 nM |
Potency |
via Super-PRED
|
| CHEMBL3305 | P04278 | Testis-specific androgen-binding protein |
0.7762 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.15% | 96.43% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.45% | 98.35% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.29% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 90.29% | 96.01% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.97% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.74% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.68% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.52% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.55% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.62% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.51% | 98.10% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.16% | 92.94% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.20% | 91.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.08% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.90% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.43% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 445071 |
| LOTUS | LTS0141022 |
| wikiData | Q105102147 |