12-Oxo-5beta-spirosta-25(27)-ene-3beta-yl 2-O,3-O-bis(beta-D-glucopyranosyl)-beta-D-glucopyranoside
| Internal ID | 1a27df54-7432-496d-8b19-42db9bbd5599 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| SMILES (Canonical) | CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC19CCC(=C)CO9 |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O[C@]19CCC(=C)CO9 |
| InChI | InChI=1S/C45H70O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h19-28,30-42,46-48,50-56H,1,5-17H2,2-4H3/t19-,20+,21-,22+,23-,24-,25-,26+,27+,28+,30-,31+,32+,33+,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44+,45+/m0/s1 |
| InChI Key | SROXOOFXVXNIKK-QWZNPZGDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H70O19 |
| Molecular Weight | 915.00 g/mol |
| Exact Mass | 914.45113000 g/mol |
| Topological Polar Surface Area (TPSA) | 293.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.63 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7106 | 71.06% |
| Caco-2 | - | 0.8897 | 88.97% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7866 | 78.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8566 | 85.66% |
| OATP1B3 inhibitior | + | 0.8724 | 87.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4738 | 47.38% |
| P-glycoprotein inhibitior | + | 0.7319 | 73.19% |
| P-glycoprotein substrate | + | 0.5172 | 51.72% |
| CYP3A4 substrate | + | 0.7384 | 73.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.9292 | 92.92% |
| CYP2C9 inhibition | - | 0.9013 | 90.13% |
| CYP2C19 inhibition | - | 0.8916 | 89.16% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8778 | 87.78% |
| CYP2C8 inhibition | + | 0.5944 | 59.44% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6228 | 62.28% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9112 | 91.12% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.7632 | 76.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7274 | 72.74% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9114 | 91.14% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6387 | 63.87% |
| Acute Oral Toxicity (c) | I | 0.5184 | 51.84% |
| Estrogen receptor binding | + | 0.8247 | 82.47% |
| Androgen receptor binding | + | 0.7258 | 72.58% |
| Thyroid receptor binding | - | 0.5917 | 59.17% |
| Glucocorticoid receptor binding | + | 0.5512 | 55.12% |
| Aromatase binding | + | 0.6574 | 65.74% |
| PPAR gamma | + | 0.7164 | 71.64% |
| Honey bee toxicity | - | 0.5984 | 59.84% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 | 98.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.35% | 94.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.41% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.07% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.87% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.25% | 96.21% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.70% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.55% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.33% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.71% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.25% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.45% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.35% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.24% | 93.18% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.91% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.86% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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