Nueyxligubugoa-huaoekkvsa-
| Internal ID | 6a4efae5-18a5-4c94-a534-d4bfb013791f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,3S,4R,5R)-2-[[(3S,4S,5R,8S,9S,10R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC12CCC3C(C1CCC2C=C)CCC4C3(CCC(C4OC5C(C(C(CO5)O)O)O)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)O)C |
| InChI | InChI=1S/C26H42O6/c1-4-14-5-7-16-15-6-8-18-23(32-24-22(30)21(29)20(28)13-31-24)19(27)10-12-26(18,3)17(15)9-11-25(14,16)2/h4,14-24,27-30H,1,5-13H2,2-3H3/t14-,15-,16-,17-,18-,19-,20+,21+,22-,23-,24-,25+,26+/m0/s1 |
| InChI Key | NUEYXLIGUBUGOA-HUAOEKKVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O6 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| InChI=1/C26H42O6/c1-4-14-5-7-16-15-6-8-18-23(32-24-22(30)21(29)20(28)13-31-24)19(27)10-12-26(18,3)17(15)9-11-25(14,16)2/h4,14-24,27-30H,1,5-13H2,2-3H3/t14-,15-,16-,17-,18-,19-,20+,21+,22-,23-,24-,25+,26+/m0/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7414 | 74.14% |
| Caco-2 | - | 0.7742 | 77.42% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6140 | 61.40% |
| OATP2B1 inhibitior | - | 0.7223 | 72.23% |
| OATP1B1 inhibitior | + | 0.8970 | 89.70% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8542 | 85.42% |
| BSEP inhibitior | - | 0.7777 | 77.77% |
| P-glycoprotein inhibitior | - | 0.7045 | 70.45% |
| P-glycoprotein substrate | - | 0.8232 | 82.32% |
| CYP3A4 substrate | + | 0.7177 | 71.77% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.8512 | 85.12% |
| CYP2C9 inhibition | - | 0.9023 | 90.23% |
| CYP2C19 inhibition | - | 0.8477 | 84.77% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.7968 | 79.68% |
| CYP2C8 inhibition | - | 0.6512 | 65.12% |
| CYP inhibitory promiscuity | - | 0.9550 | 95.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6861 | 68.61% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9580 | 95.80% |
| Skin irritation | - | 0.5840 | 58.40% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7586 | 75.86% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8921 | 89.21% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8561 | 85.61% |
| Acute Oral Toxicity (c) | I | 0.4363 | 43.63% |
| Estrogen receptor binding | + | 0.6199 | 61.99% |
| Androgen receptor binding | + | 0.6387 | 63.87% |
| Thyroid receptor binding | + | 0.5865 | 58.65% |
| Glucocorticoid receptor binding | + | 0.6965 | 69.65% |
| Aromatase binding | + | 0.7107 | 71.07% |
| PPAR gamma | - | 0.5255 | 52.55% |
| Honey bee toxicity | - | 0.5212 | 52.12% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9685 | 96.85% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.71% | 95.58% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.60% | 83.57% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.08% | 95.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.66% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.27% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.53% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.39% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.52% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.44% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.02% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.12% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.38% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.85% | 92.94% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.06% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.84% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.07% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.97% | 97.93% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.26% | 98.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21673267 |
| LOTUS | LTS0160381 |
| wikiData | Q105185843 |