Pouoside G
| Internal ID | 1bcb026f-4f7c-4e22-b28e-0e2b7d2ff2df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-acetyloxy-2,2,6-trimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-hydroxy-1-[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-3,8-dimethyldeca-3,7-dien-2-yl] acetate |
| SMILES (Canonical) | CC(=CCC(C=C(C)C(CC1C(C(=O)C=CC1(C)O)(C)C)OC(=O)C)O)CCC2C(C(CCC2(C)OC(=O)C)OC3C(C(C(C(O3)CO)O)O)O)(C)C |
| SMILES (Isomeric) | C/C(=C\C[C@H](/C=C(\C)/[C@H](C[C@@H]1[C@@](C=CC(=O)C1(C)C)(C)O)OC(=O)C)O)/CC[C@@H]2[C@@](CC[C@@H](C2(C)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)(C)OC(=O)C |
| InChI | InChI=1S/C40H64O13/c1-22(11-13-26(44)19-23(2)27(50-24(3)42)20-30-37(5,6)31(45)15-17-39(30,9)49)12-14-29-38(7,8)32(16-18-40(29,10)53-25(4)43)52-36-35(48)34(47)33(46)28(21-41)51-36/h11,15,17,19,26-30,32-36,41,44,46-49H,12-14,16,18,20-21H2,1-10H3/b22-11+,23-19+/t26-,27+,28-,29+,30+,32+,33+,34+,35-,36+,39+,40+/m1/s1 |
| InChI Key | LLVHMDSTXLJMNS-UVPXAHHPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H64O13 |
| Molecular Weight | 752.90 g/mol |
| Exact Mass | 752.43469209 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 14 |
| Pouoside G |
| CHEMBL1927961 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6559 | 65.59% |
| Caco-2 | - | 0.8616 | 86.16% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8983 | 89.83% |
| OATP2B1 inhibitior | - | 0.8653 | 86.53% |
| OATP1B1 inhibitior | + | 0.8193 | 81.93% |
| OATP1B3 inhibitior | + | 0.7934 | 79.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5182 | 51.82% |
| BSEP inhibitior | + | 0.8340 | 83.40% |
| P-glycoprotein inhibitior | + | 0.7649 | 76.49% |
| P-glycoprotein substrate | + | 0.5695 | 56.95% |
| CYP3A4 substrate | + | 0.7243 | 72.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8982 | 89.82% |
| CYP3A4 inhibition | - | 0.7566 | 75.66% |
| CYP2C9 inhibition | - | 0.7714 | 77.14% |
| CYP2C19 inhibition | - | 0.8540 | 85.40% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.8600 | 86.00% |
| CYP2C8 inhibition | + | 0.6921 | 69.21% |
| CYP inhibitory promiscuity | - | 0.9538 | 95.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7413 | 74.13% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.6322 | 63.22% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | + | 0.5560 | 55.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7297 | 72.97% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8110 | 81.10% |
| Acute Oral Toxicity (c) | III | 0.6948 | 69.48% |
| Estrogen receptor binding | + | 0.7705 | 77.05% |
| Androgen receptor binding | + | 0.6901 | 69.01% |
| Thyroid receptor binding | + | 0.5391 | 53.91% |
| Glucocorticoid receptor binding | + | 0.7709 | 77.09% |
| Aromatase binding | + | 0.6645 | 66.45% |
| PPAR gamma | + | 0.7340 | 73.40% |
| Honey bee toxicity | - | 0.6840 | 68.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.12% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.47% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.20% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.22% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.51% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.00% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.81% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.07% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.01% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.20% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.66% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.65% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.47% | 91.07% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.06% | 95.83% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.48% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.43% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.75% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56926501 |
| LOTUS | LTS0255675 |
| wikiData | Q105153751 |