7alpha-Hydroxytheonellasterol
| Internal ID | 8977baa3-301e-478c-b9a7-c92f3d4b5ea3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5R,7R,9R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-8-21(18(2)3)10-9-19(4)22-11-12-23-28-24(13-15-29(22,23)6)30(7)16-14-26(31)20(5)25(30)17-27(28)32/h18-19,21-22,24-27,31-32H,5,8-17H2,1-4,6-7H3/t19-,21+,22-,24+,25+,26+,27-,29-,30-/m1/s1 |
| InChI Key | QHONYVSXQIQORT-SWHREZDZSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (3S,5R,7R,9R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5565 | 55.65% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4637 | 46.37% |
| OATP2B1 inhibitior | - | 0.5768 | 57.68% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6244 | 62.44% |
| P-glycoprotein inhibitior | - | 0.5111 | 51.11% |
| P-glycoprotein substrate | - | 0.5292 | 52.92% |
| CYP3A4 substrate | + | 0.6511 | 65.11% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.7585 | 75.85% |
| CYP2C9 inhibition | - | 0.9107 | 91.07% |
| CYP2C19 inhibition | - | 0.7548 | 75.48% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | - | 0.6811 | 68.11% |
| CYP inhibitory promiscuity | + | 0.5953 | 59.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6148 | 61.48% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | - | 0.5132 | 51.32% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4475 | 44.75% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5420 | 54.20% |
| skin sensitisation | - | 0.5289 | 52.89% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8579 | 85.79% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.6977 | 69.77% |
| Androgen receptor binding | + | 0.7126 | 71.26% |
| Thyroid receptor binding | + | 0.6664 | 66.64% |
| Glucocorticoid receptor binding | + | 0.7561 | 75.61% |
| Aromatase binding | + | 0.5508 | 55.08% |
| PPAR gamma | - | 0.4865 | 48.65% |
| Honey bee toxicity | - | 0.8471 | 84.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 95.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.87% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.99% | 97.25% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 93.52% | 99.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.47% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.81% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.93% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.37% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.38% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.16% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.40% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.89% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.76% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.15% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.25% | 92.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.73% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.64% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.91% | 89.05% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.87% | 95.88% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.46% | 98.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21606528 |
| LOTUS | LTS0020320 |
| wikiData | Q105221051 |