Soyasapogenol G
| Internal ID | 84ba1808-bb11-4a1b-8ccf-fe6cd8c384d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2R,5S,10S,11R,14R,15S,18R,19R,23S)-19-hydroxy-2,10,14,15,18,21,21-heptamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O4/c1-26(2)16-20-19-8-9-22-28(4)12-11-24-29(5,18-34-25(33)35-24)21(28)10-13-31(22,7)30(19,6)15-14-27(20,3)23(32)17-26/h8,20-24,32H,9-18H2,1-7H3/t20-,21+,22+,23+,24-,27+,28-,29+,30+,31+/m0/s1 |
| InChI Key | VGUXTTIZYZLKKE-SRVWHTAOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H48O4 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 7.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| UNII-1K629094JY |
| 1K629094JY |
| 175889-41-5 |
| (+)-SOYASAPOGENOL G |
| DTXSID80170038 |
| Q27252527 |
| 106529-61-7 |
| OLEAN-12-ENE-3,22,23-TRIOL, CYCLIC 3,23-CARBONATE, (3.BETA.,4.BETA.,22.BETA.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | - | 0.5243 | 52.43% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8656 | 86.56% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8819 | 88.19% |
| OATP1B3 inhibitior | + | 0.8928 | 89.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6776 | 67.76% |
| BSEP inhibitior | + | 0.8878 | 88.78% |
| P-glycoprotein inhibitior | - | 0.5523 | 55.23% |
| P-glycoprotein substrate | - | 0.7105 | 71.05% |
| CYP3A4 substrate | + | 0.6688 | 66.88% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.7213 | 72.13% |
| CYP3A4 inhibition | - | 0.7632 | 76.32% |
| CYP2C9 inhibition | - | 0.8163 | 81.63% |
| CYP2C19 inhibition | - | 0.8483 | 84.83% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.7407 | 74.07% |
| CYP2C8 inhibition | - | 0.6357 | 63.57% |
| CYP inhibitory promiscuity | - | 0.9602 | 96.02% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5852 | 58.52% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9258 | 92.58% |
| Skin irritation | - | 0.5882 | 58.82% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6468 | 64.68% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7938 | 79.38% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5956 | 59.56% |
| Acute Oral Toxicity (c) | III | 0.6452 | 64.52% |
| Estrogen receptor binding | + | 0.7845 | 78.45% |
| Androgen receptor binding | + | 0.7010 | 70.10% |
| Thyroid receptor binding | + | 0.6260 | 62.60% |
| Glucocorticoid receptor binding | + | 0.8053 | 80.53% |
| Aromatase binding | + | 0.7623 | 76.23% |
| PPAR gamma | + | 0.6586 | 65.86% |
| Honey bee toxicity | - | 0.8204 | 82.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.77% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.08% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.31% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.89% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.18% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.06% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.11% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.84% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.56% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.08% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.61% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.21% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15275801 |
| LOTUS | LTS0003658 |
| wikiData | Q27252527 |