Sodagnitin C
| Internal ID | 8c048d69-9af5-4497-a0a4-557c9dfe2e74 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-[[(3R,3aR,5aR,8R,9aR,9bS)-3-[(2S,6R)-2-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-6-hydroxy-3,6-dihydro-2H-pyran-5-yl]-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-8-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50O10/c1-19(23-15-27(37)33(4,5)46-23)22-11-9-20(31(42)45-22)21-10-12-26-35(21,7)14-13-25-32(2,3)30(41)24(16-36(25,26)8)44-29(40)18-34(6,43)17-28(38)39/h9,15,21-22,24-26,31,42-43H,1,10-14,16-18H2,2-8H3,(H,38,39)/t21-,22-,24+,25-,26-,31+,34?,35-,36-/m0/s1 |
| InChI Key | DVUPORDGVNJPLI-MIBVFTOXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H50O10 |
| Molecular Weight | 642.80 g/mol |
| Exact Mass | 642.34039779 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| NSC712401 |
| CHEMBL1983716 |
| NSC-712401 |
| NCI60_039335 |
| Pentanedioic acid, mono[(3R,3aR,5aR,8R, 9aR,9bS)-3-[(2R,6S)-6-[1-(4,5-dihydro-5,5-dimethyl-4-oxo-2- furanyl)ethenyl]-5,6-dihydro-2-hydroxy-2H-pyran-3-yl]dodeca~ hydro-3a,6,6,9a-tetramethyl-7-oxo-1H-benz[e]inden-8-yl] ester, rel-(-)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9368 | 93.68% |
| Caco-2 | - | 0.8270 | 82.70% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7553 | 75.53% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.8278 | 82.78% |
| OATP1B3 inhibitior | - | 0.2454 | 24.54% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9719 | 97.19% |
| P-glycoprotein inhibitior | + | 0.7814 | 78.14% |
| P-glycoprotein substrate | + | 0.5832 | 58.32% |
| CYP3A4 substrate | + | 0.7326 | 73.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | + | 0.6325 | 63.25% |
| CYP2C9 inhibition | - | 0.8433 | 84.33% |
| CYP2C19 inhibition | - | 0.8833 | 88.33% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | + | 0.6861 | 68.61% |
| CYP inhibitory promiscuity | - | 0.8194 | 81.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5115 | 51.15% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9190 | 91.90% |
| Skin irritation | + | 0.5417 | 54.17% |
| Skin corrosion | - | 0.9128 | 91.28% |
| Ames mutagenesis | - | 0.7682 | 76.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5140 | 51.40% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5149 | 51.49% |
| skin sensitisation | - | 0.8453 | 84.53% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6140 | 61.40% |
| Acute Oral Toxicity (c) | I | 0.8080 | 80.80% |
| Estrogen receptor binding | + | 0.8032 | 80.32% |
| Androgen receptor binding | + | 0.7365 | 73.65% |
| Thyroid receptor binding | + | 0.5682 | 56.82% |
| Glucocorticoid receptor binding | + | 0.8281 | 82.81% |
| Aromatase binding | + | 0.7444 | 74.44% |
| PPAR gamma | + | 0.7328 | 73.28% |
| Honey bee toxicity | - | 0.7385 | 73.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 97.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.43% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.92% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.31% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.01% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.05% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.93% | 90.93% |
| CHEMBL5028 | O14672 | ADAM10 | 82.90% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.75% | 95.93% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.47% | 97.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.94% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.72% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.24% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.14% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.06% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.55% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.53% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 400503 |
| LOTUS | LTS0180450 |
| wikiData | Q104664494 |