Sodagnitin B
| Internal ID | 07660499-68dd-45e2-afa8-8d4b396e1ab5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,3aR,5aR,8R,9aR,9bR)-3-[(2S,6R)-2-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-6-hydroxy-3,6-dihydro-2H-pyran-5-yl]-8-hydroxy-3a,6,6,9a-tetramethyl-1,3,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-2,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O7/c1-15(20-13-23(33)28(4,5)37-20)19-9-8-16(26(35)36-19)24-17(31)12-22-29(24,6)11-10-21-27(2,3)25(34)18(32)14-30(21,22)7/h8,13,18-19,21-22,24,26,32,35H,1,9-12,14H2,2-7H3/t18-,19+,21+,22+,24-,26-,29-,30+/m1/s1 |
| InChI Key | GCIXVRLQNAORMG-BNKMCLKJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | - | 0.7458 | 74.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7867 | 78.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.8118 | 81.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9597 | 95.97% |
| P-glycoprotein inhibitior | + | 0.7042 | 70.42% |
| P-glycoprotein substrate | - | 0.5327 | 53.27% |
| CYP3A4 substrate | + | 0.7125 | 71.25% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.5838 | 58.38% |
| CYP2C9 inhibition | - | 0.9025 | 90.25% |
| CYP2C19 inhibition | - | 0.9118 | 91.18% |
| CYP2D6 inhibition | - | 0.9507 | 95.07% |
| CYP1A2 inhibition | - | 0.8619 | 86.19% |
| CYP2C8 inhibition | + | 0.5625 | 56.25% |
| CYP inhibitory promiscuity | - | 0.9414 | 94.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4096 | 40.96% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9227 | 92.27% |
| Skin irritation | + | 0.5983 | 59.83% |
| Skin corrosion | - | 0.8871 | 88.71% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4371 | 43.71% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8044 | 80.44% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7256 | 72.56% |
| Acute Oral Toxicity (c) | I | 0.7992 | 79.92% |
| Estrogen receptor binding | + | 0.8190 | 81.90% |
| Androgen receptor binding | + | 0.7470 | 74.70% |
| Thyroid receptor binding | + | 0.6367 | 63.67% |
| Glucocorticoid receptor binding | + | 0.8152 | 81.52% |
| Aromatase binding | + | 0.7701 | 77.01% |
| PPAR gamma | + | 0.6727 | 67.27% |
| Honey bee toxicity | - | 0.8079 | 80.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 96.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.79% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.64% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.72% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.25% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.87% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.18% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.93% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.48% | 97.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.91% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.64% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10505929 |
| LOTUS | LTS0117285 |
| wikiData | Q77493499 |