(25R)-5alpha-spirostan-3beta,6alpha-diol
| Internal ID | ce1ba2d9-8cff-4625-a626-632e3318f721 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5S,6S,8R,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol |
| SMILES (Canonical) | CCC1C(CC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)OC5(CCC(CO5)C)C |
| SMILES (Isomeric) | CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O[C@]5(CC[C@H](CO5)C)C |
| InChI | InChI=1S/C28H48O4/c1-6-20-25(32-28(5)12-7-17(2)16-31-28)15-22-19-14-24(30)23-13-18(29)8-10-27(23,4)21(19)9-11-26(20,22)3/h17-25,29-30H,6-16H2,1-5H3/t17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1 |
| InChI Key | STCGEEFQLSTNRZ-ARXFIZTISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O4 |
| Molecular Weight | 448.70 g/mol |
| Exact Mass | 448.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| LMST01080086 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9686 | 96.86% |
| Caco-2 | - | 0.5913 | 59.13% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6240 | 62.40% |
| OATP2B1 inhibitior | - | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.8439 | 84.39% |
| OATP1B3 inhibitior | + | 0.8967 | 89.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | + | 0.5592 | 55.92% |
| P-glycoprotein inhibitior | - | 0.6469 | 64.69% |
| P-glycoprotein substrate | - | 0.5349 | 53.49% |
| CYP3A4 substrate | + | 0.7286 | 72.86% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.6461 | 64.61% |
| CYP2C9 inhibition | - | 0.8587 | 85.87% |
| CYP2C19 inhibition | - | 0.8677 | 86.77% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.8508 | 85.08% |
| CYP2C8 inhibition | + | 0.5533 | 55.33% |
| CYP inhibitory promiscuity | - | 0.8022 | 80.22% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7387 | 73.87% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8871 | 88.71% |
| Skin irritation | - | 0.6277 | 62.77% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.6973 | 69.73% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7333 | 73.33% |
| skin sensitisation | - | 0.9157 | 91.57% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7045 | 70.45% |
| Acute Oral Toxicity (c) | III | 0.4421 | 44.21% |
| Estrogen receptor binding | + | 0.7189 | 71.89% |
| Androgen receptor binding | + | 0.6482 | 64.82% |
| Thyroid receptor binding | + | 0.6131 | 61.31% |
| Glucocorticoid receptor binding | + | 0.7213 | 72.13% |
| Aromatase binding | + | 0.6610 | 66.10% |
| PPAR gamma | + | 0.5759 | 57.59% |
| Honey bee toxicity | - | 0.6342 | 63.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9458 | 94.58% |
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 | 97.26% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.56% | 95.93% |
| CHEMBL204 | P00734 | Thrombin | 95.65% | 96.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.07% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.78% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.35% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.81% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.70% | 98.35% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.39% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.28% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.29% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.93% | 82.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.58% | 97.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.93% | 97.79% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.33% | 97.28% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.18% | 98.10% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.56% | 95.58% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.23% | 97.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.82% | 99.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.82% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.81% | 95.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.37% | 89.50% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.56% | 97.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.79% | 97.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.15% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.87% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.77% | 89.05% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.45% | 92.78% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.29% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.17% | 92.50% |
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