Sodagnitin A
| Internal ID | 73022f3e-901f-4abb-8fa4-359dd1cc412f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,8R,9aR,9bS)-8-hydroxy-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O6/c1-16(21-14-24(32)28(4,5)36-21)20-10-8-17(26(34)35-20)18-9-11-23-29(18,6)13-12-22-27(2,3)25(33)19(31)15-30(22,23)7/h8,14,18-20,22-23,26,31,34H,1,9-13,15H2,2-7H3/t18-,19+,20-,22-,23-,26+,29-,30-/m0/s1 |
| InChI Key | RGYVYGAQTJOSEN-OPSOQUJQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O6 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| NSC712400 |
| CHEMBL1973041 |
| NSC-712400 |
| NCI60_039334 |
| 3(2H)-Furanone,6S)-5-[(3S,3aS,5aS,8S,9aS,9bR)-~ dodecahydro-8-hydroxy-3a,6,6,9a-tetramethyl-7-oxo-1H-benz~ [e]inden-3-yl]-3,6-dihydro-6-hydroxy-2H-pyran-2-yl]ethenyl]-2,2-dimethyl-, rel-(-)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | - | 0.7111 | 71.11% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7867 | 78.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8758 | 87.58% |
| OATP1B3 inhibitior | + | 0.8118 | 81.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9448 | 94.48% |
| P-glycoprotein inhibitior | + | 0.7106 | 71.06% |
| P-glycoprotein substrate | - | 0.5747 | 57.47% |
| CYP3A4 substrate | + | 0.7008 | 70.08% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8616 | 86.16% |
| 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 | + | 0.5000 | 50.00% |
| 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 | - | 0.9271 | 92.71% |
| Skin irritation | + | 0.5983 | 59.83% |
| Skin corrosion | - | 0.8871 | 88.71% |
| Ames mutagenesis | - | 0.8082 | 80.82% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6690 | 66.90% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8044 | 80.44% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6836 | 68.36% |
| Acute Oral Toxicity (c) | I | 0.7992 | 79.92% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | + | 0.7277 | 72.77% |
| Thyroid receptor binding | + | 0.6173 | 61.73% |
| Glucocorticoid receptor binding | + | 0.8226 | 82.26% |
| Aromatase binding | + | 0.7841 | 78.41% |
| PPAR gamma | + | 0.6520 | 65.20% |
| Honey bee toxicity | - | 0.8115 | 81.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 95.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.50% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.39% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.99% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.39% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.65% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.21% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.08% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.02% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.96% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.94% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.72% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.44% | 82.69% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.34% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.86% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.76% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.36% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.28% | 99.23% |
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 | 400502 |
| LOTUS | LTS0249541 |
| wikiData | Q104664493 |