3,7,16-Trihydroxystigmast-5-ene
| Internal ID | aa7f1b1b-031e-4fe5-bc94-a3f279b26a7f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,7S,8S,9S,10R,13S,14S,16S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(32)16-23-26-22(11-13-29(23,27)6)28(5)12-10-21(30)14-20(28)15-24(26)31/h15,17-19,21-27,30-32H,7-14,16H2,1-6H3/t18-,19-,21+,22+,23+,24-,25+,26-,27+,28+,29+/m1/s1 |
| InChI Key | GSNYNPKRIFCZGN-PSPMEKIFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H50O3 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 289056-24-2 |
| 3beta,7alpha,16beta-Trihydroxystigmast-5-ene |
| FS-9721 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6232 | 62.32% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5814 | 58.14% |
| OATP2B1 inhibitior | - | 0.5858 | 58.58% |
| OATP1B1 inhibitior | + | 0.8327 | 83.27% |
| OATP1B3 inhibitior | + | 0.9882 | 98.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7190 | 71.90% |
| P-glycoprotein inhibitior | - | 0.5683 | 56.83% |
| P-glycoprotein substrate | + | 0.6450 | 64.50% |
| CYP3A4 substrate | + | 0.6917 | 69.17% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.6990 | 69.90% |
| CYP2C9 inhibition | - | 0.9175 | 91.75% |
| CYP2C19 inhibition | - | 0.8685 | 86.85% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.9399 | 93.99% |
| CYP2C8 inhibition | - | 0.6097 | 60.97% |
| CYP inhibitory promiscuity | + | 0.5807 | 58.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6159 | 61.59% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9612 | 96.12% |
| Skin irritation | + | 0.5425 | 54.25% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.7631 | 76.31% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4245 | 42.45% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5509 | 55.09% |
| skin sensitisation | - | 0.5682 | 56.82% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8568 | 85.68% |
| Acute Oral Toxicity (c) | III | 0.5205 | 52.05% |
| Estrogen receptor binding | + | 0.7546 | 75.46% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | + | 0.6046 | 60.46% |
| Glucocorticoid receptor binding | + | 0.6539 | 65.39% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7636 | 76.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 97.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.24% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.93% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.98% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.29% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.86% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.24% | 89.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.36% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.18% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.95% | 82.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.75% | 95.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.52% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.70% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.23% | 94.66% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.07% | 100.00% |
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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| There are no matching plants. |
| PubChem | 97354633 |
| LOTUS | LTS0149560 |
| wikiData | Q105017429 |