(25R)-3beta-[[4-O-[2-O,3-O-Bis(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosyl]oxy]-5alpha-spirostan-2alpha-ol
| Internal ID | eb74a72a-5796-4097-82b5-c7cedb2d1b46 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51-/m1/s1 |
| InChI Key | OJXYLGQQFXELNY-BBRNPSSPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O24 |
| Molecular Weight | 1081.20 g/mol |
| Exact Mass | 1080.53525354 g/mol |
| Topological Polar Surface Area (TPSA) | 376.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -3.94 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (25R)-3beta-[[4-O-[2-O,3-O-Bis(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosyl]oxy]-5alpha-spirostan-2alpha-ol](https://plantaedb.com/storage/docs/compounds/2023/07/a07d5550-269b-11ee-939b-9b8531bd50a3.jpg "2D Structure of (25R)-3beta-[[4-O-[2-O,3-O-Bis(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosyl]oxy]-5alpha-spirostan-2alpha-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5246 | 52.46% |
| Caco-2 | - | 0.8773 | 87.73% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6174 | 61.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7347 | 73.47% |
| P-glycoprotein inhibitior | + | 0.7329 | 73.29% |
| P-glycoprotein substrate | - | 0.7812 | 78.12% |
| CYP3A4 substrate | + | 0.7498 | 74.98% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8164 | 81.64% |
| CYP3A4 inhibition | - | 0.9473 | 94.73% |
| CYP2C9 inhibition | - | 0.9215 | 92.15% |
| CYP2C19 inhibition | - | 0.8997 | 89.97% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.9215 | 92.15% |
| CYP2C8 inhibition | + | 0.6687 | 66.87% |
| CYP inhibitory promiscuity | - | 0.9616 | 96.16% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | - | 0.6555 | 65.55% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8326 | 83.26% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.9125 | 91.25% |
| skin sensitisation | - | 0.9420 | 94.20% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8415 | 84.15% |
| Acute Oral Toxicity (c) | I | 0.8185 | 81.85% |
| Estrogen receptor binding | + | 0.8524 | 85.24% |
| Androgen receptor binding | + | 0.7185 | 71.85% |
| Thyroid receptor binding | - | 0.5318 | 53.18% |
| Glucocorticoid receptor binding | + | 0.5597 | 55.97% |
| Aromatase binding | + | 0.6417 | 64.17% |
| PPAR gamma | + | 0.7529 | 75.29% |
| Honey bee toxicity | - | 0.5142 | 51.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7523 | 75.23% |
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 | 98.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.01% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.93% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.01% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.70% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.45% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.69% | 96.21% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.16% | 97.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.85% | 92.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.30% | 95.93% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.30% | 97.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.27% | 92.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.34% | 95.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.94% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.28% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.03% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.80% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.35% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.29% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 84.79% | 96.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.57% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.14% | 96.77% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 83.31% | 96.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.69% | 97.25% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.38% | 97.28% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.22% | 97.29% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.90% | 97.31% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.84% | 86.92% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.95% | 95.83% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.91% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.26% | 99.17% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.26% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101932450 |
| NPASS | NPC230960 |
| LOTUS | LTS0138470 |
| wikiData | Q105193384 |