(24Z)-3beta-Hydroxystigmasta-5,24(28)-diene-7-one
| Internal ID | 7bb69531-5e87-431a-b477-2a7a8b606a87 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C |
| InChI | InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h7,17-19,22-25,27,30H,8-16H2,1-6H3/b20-7-/t19-,22+,23-,24+,25+,27+,28+,29-/m1/s1 |
| InChI Key | LVYIOIIDBKGTEP-WHKAJQBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 7.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5436 | 54.36% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7292 | 72.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8060 | 80.60% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8883 | 88.83% |
| P-glycoprotein inhibitior | + | 0.7173 | 71.73% |
| P-glycoprotein substrate | + | 0.5483 | 54.83% |
| CYP3A4 substrate | + | 0.7163 | 71.63% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8603 | 86.03% |
| CYP2C9 inhibition | - | 0.9359 | 93.59% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9516 | 95.16% |
| CYP2C8 inhibition | - | 0.6963 | 69.63% |
| CYP inhibitory promiscuity | - | 0.7919 | 79.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5526 | 55.26% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9601 | 96.01% |
| Skin irritation | + | 0.5950 | 59.50% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | - | 0.7332 | 73.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4674 | 46.74% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5124 | 51.24% |
| skin sensitisation | + | 0.5871 | 58.71% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7525 | 75.25% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.9195 | 91.95% |
| Androgen receptor binding | + | 0.8348 | 83.48% |
| Thyroid receptor binding | + | 0.7330 | 73.30% |
| Glucocorticoid receptor binding | + | 0.8861 | 88.61% |
| Aromatase binding | + | 0.6162 | 61.62% |
| PPAR gamma | + | 0.6542 | 65.42% |
| Honey bee toxicity | - | 0.7457 | 74.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.19% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.66% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 96.54% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.18% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.61% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.59% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.35% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.97% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.26% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.34% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.73% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.32% | 93.04% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.22% | 98.59% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.65% | 98.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.08% | 85.30% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.25% | 94.78% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.03% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23659788 |
| NPASS | NPC110693 |
| LOTUS | LTS0222909 |
| wikiData | Q105158138 |