(3S,4R,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,7-triol
| Internal ID | dfb80cdd-4d16-41f9-bad3-222b0bafce1b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,4R,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,7-triol |
| SMILES (Canonical) | CCC(CC(C(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4O)O)C)O)C)O)C(C)C |
| SMILES (Isomeric) | CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C)O)C(C)C |
| InChI | InChI=1S/C29H50O4/c1-7-18(16(2)3)14-24(31)17(4)19-8-9-20-26-21(10-12-28(19,20)5)29(6)13-11-23(30)27(33)22(29)15-25(26)32/h15-21,23-27,30-33H,7-14H2,1-6H3/t17-,18+,19+,20-,21-,23-,24+,25+,26-,27+,28+,29+/m0/s1 |
| InChI Key | FWYCPLNBQGHPTR-DSPGLNSMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H50O4 |
| Molecular Weight | 462.70 g/mol |
| Exact Mass | 462.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,4R,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,7-triol](https://plantaedb.com/storage/docs/compounds/2023/07/stigmasta-5-ene-3beta4beta7alpha22alpha-tetrol.jpg "2D Structure of (3S,4R,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.7183 | 71.83% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6594 | 65.94% |
| OATP2B1 inhibitior | - | 0.5837 | 58.37% |
| OATP1B1 inhibitior | + | 0.8472 | 84.72% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5572 | 55.72% |
| P-glycoprotein inhibitior | - | 0.5866 | 58.66% |
| P-glycoprotein substrate | + | 0.5965 | 59.65% |
| CYP3A4 substrate | + | 0.6792 | 67.92% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7127 | 71.27% |
| CYP3A4 inhibition | - | 0.7025 | 70.25% |
| CYP2C9 inhibition | - | 0.8693 | 86.93% |
| CYP2C19 inhibition | - | 0.8034 | 80.34% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.9232 | 92.32% |
| CYP2C8 inhibition | - | 0.6477 | 64.77% |
| CYP inhibitory promiscuity | - | 0.7321 | 73.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6851 | 68.51% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9581 | 95.81% |
| Skin irritation | + | 0.5847 | 58.47% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | - | 0.6544 | 65.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4655 | 46.55% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7007 | 70.07% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9389 | 93.89% |
| Acute Oral Toxicity (c) | III | 0.4377 | 43.77% |
| Estrogen receptor binding | + | 0.7192 | 71.92% |
| Androgen receptor binding | + | 0.7151 | 71.51% |
| Thyroid receptor binding | + | 0.5634 | 56.34% |
| Glucocorticoid receptor binding | + | 0.6425 | 64.25% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5312 | 53.12% |
| Honey bee toxicity | - | 0.8297 | 82.97% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.59% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.39% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.60% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.11% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.66% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.56% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.53% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.71% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.18% | 95.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.39% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.38% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.03% | 93.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.47% | 98.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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