Norselic Acid C
| Internal ID | 0fbe2c37-0795-4821-a00d-cf599069bb7f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (8R,9S,10R,13S,14S,17R)-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O3/c1-17(2)18(3)6-7-19(4)23-10-11-25-22-9-8-20-16-21(29)12-14-27(20,5)24(22)13-15-28(23,25)26(30)31/h12,14,16-17,19,22-25H,3,6-11,13,15H2,1-2,4-5H3,(H,30,31)/t19-,22-,23-,24+,25+,27+,28+/m1/s1 |
| InChI Key | JHPMFVKZPIBTMK-PBWAOFFKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40O3 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 3-oxo-24-methylene-cholest-1,4-dien-18-oic acid |
| (8R,9S,10R,13S,14S,17R)-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carboxylic acid |
| Norselate c |
| (8R,9S,10R,13S,14S,17R)-10-methyl-17-((2R)-6-methyl-5-methylideneheptan-2-yl)-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthrene-13-carboxylic acid |
| RefChem:166693 |
| 1190954-40-5 |
| CHEMBL1221625 |
| CHEBI:197168 |
| LMST01031090 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.6308 | 63.08% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8548 | 85.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8299 | 82.99% |
| OATP1B3 inhibitior | - | 0.5083 | 50.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9332 | 93.32% |
| P-glycoprotein inhibitior | + | 0.6556 | 65.56% |
| P-glycoprotein substrate | - | 0.5767 | 57.67% |
| CYP3A4 substrate | + | 0.7189 | 71.89% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.9153 | 91.53% |
| CYP3A4 inhibition | - | 0.8026 | 80.26% |
| CYP2C9 inhibition | - | 0.7142 | 71.42% |
| CYP2C19 inhibition | - | 0.7682 | 76.82% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8469 | 84.69% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7724 | 77.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6355 | 63.55% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9740 | 97.40% |
| Skin irritation | + | 0.5741 | 57.41% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.8556 | 85.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5355 | 53.55% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5452 | 54.52% |
| skin sensitisation | + | 0.4837 | 48.37% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8880 | 88.80% |
| Acute Oral Toxicity (c) | III | 0.7374 | 73.74% |
| Estrogen receptor binding | + | 0.8828 | 88.28% |
| Androgen receptor binding | + | 0.8621 | 86.21% |
| Thyroid receptor binding | + | 0.6979 | 69.79% |
| Glucocorticoid receptor binding | + | 0.8886 | 88.86% |
| Aromatase binding | + | 0.7121 | 71.21% |
| PPAR gamma | + | 0.5981 | 59.81% |
| Honey bee toxicity | - | 0.8532 | 85.32% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.98% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.08% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.76% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.57% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.09% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.98% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.46% | 95.93% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.45% | 94.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.43% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.02% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.32% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 80.25% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44557718 |
| LOTUS | LTS0216059 |
| wikiData | Q76614138 |