Glaucogenin C mono-D-thevetoside
| Internal ID | c9e28faa-b1d5-4fd1-96fe-4b48eea136e5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (4S,5R,8S,13R,16S,19R,22R)-8-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C4CCC5=COC6(C5C(CO6)OC(=O)C4CC=C3C2)C)C)O)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=CO[C@@]6([C@H]5[C@@H](CO6)OC(=O)[C@@H]4CC=C3C2)C)C)O)OC)O |
| InChI | InChI=1S/C28H40O9/c1-14-22(29)24(32-4)23(30)26(35-14)36-17-9-10-27(2)16(11-17)6-7-18-19(27)8-5-15-12-33-28(3)21(15)20(13-34-28)37-25(18)31/h6,12,14,17-24,26,29-30H,5,7-11,13H2,1-4H3/t14-,17+,18-,19+,20-,21-,22-,23-,24+,26+,27+,28+/m1/s1 |
| InChI Key | KBZJWPGSJWUHPT-FJUGQGNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O9 |
| Molecular Weight | 520.60 g/mol |
| Exact Mass | 520.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 849201-84-9 |
| (4S,5R,8S,13R,16S,19R,22R)-8-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one |
| AKOS032962712 |
| (16S,20R)-16-Hydroxy-3beta-(6-deoxy-3-O-methyl-beta-D-glucopyranosyloxy)-15,20:18,20-diepoxy-13,14:14,15-disecopregnane-5,13(18)-diene-14-oic acid 14,16-lactone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9591 | 95.91% |
| Caco-2 | - | 0.7585 | 75.85% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7954 | 79.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8631 | 86.31% |
| OATP1B3 inhibitior | + | 0.9719 | 97.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6961 | 69.61% |
| P-glycoprotein inhibitior | + | 0.6319 | 63.19% |
| P-glycoprotein substrate | + | 0.5890 | 58.90% |
| CYP3A4 substrate | + | 0.7238 | 72.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.8889 | 88.89% |
| CYP2C9 inhibition | - | 0.9432 | 94.32% |
| CYP2C19 inhibition | - | 0.9549 | 95.49% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.8587 | 85.87% |
| CYP2C8 inhibition | + | 0.6179 | 61.79% |
| CYP inhibitory promiscuity | - | 0.8829 | 88.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4707 | 47.07% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9505 | 95.05% |
| Skin irritation | - | 0.5513 | 55.13% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4632 | 46.32% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8858 | 88.58% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | I | 0.3771 | 37.71% |
| Estrogen receptor binding | + | 0.7090 | 70.90% |
| Androgen receptor binding | + | 0.6866 | 68.66% |
| Thyroid receptor binding | - | 0.6077 | 60.77% |
| Glucocorticoid receptor binding | + | 0.7222 | 72.22% |
| Aromatase binding | + | 0.5998 | 59.98% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6877 | 68.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9493 | 94.93% |
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 | 98.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.68% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.24% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.10% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.16% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.73% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.90% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.86% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.37% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.88% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.45% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.00% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.81% | 96.77% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.37% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.13% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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