nobiliside A
| Internal ID | d6bbd3f5-1e1b-44d1-9c0f-3acaa8a1f2c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,5R,6S,9R,13S,16S,18R)-5-hydroxy-2,6,13,17,17-pentamethyl-6-[(1E)-4-methylpenta-1,3-dienyl]-16-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H50O8/c1-20(2)9-8-14-33(7)35(40)18-17-32(6)22-10-11-24-30(3,4)25(42-28-27(38)26(37)23(36)19-41-28)13-15-31(24,5)21(22)12-16-34(32,35)29(39)43-33/h8-10,12,14,23-28,36-38,40H,11,13,15-19H2,1-7H3/b14-8+/t23-,24+,25+,26+,27-,28+,31-,32+,33+,34-,35+/m1/s1 |
| InChI Key | RRNRWUCOEWARPX-DODWLRSGSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C35H50O8 |
| Molecular Weight | 598.80 g/mol |
| Exact Mass | 598.35056855 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9357 | 93.57% |
| Caco-2 | - | 0.7968 | 79.68% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8661 | 86.61% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8286 | 82.86% |
| OATP1B3 inhibitior | + | 0.8945 | 89.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8254 | 82.54% |
| P-glycoprotein inhibitior | + | 0.7585 | 75.85% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7303 | 73.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.9033 | 90.33% |
| CYP2C9 inhibition | - | 0.8505 | 85.05% |
| CYP2C19 inhibition | - | 0.9294 | 92.94% |
| CYP2D6 inhibition | - | 0.9216 | 92.16% |
| CYP1A2 inhibition | - | 0.8864 | 88.64% |
| CYP2C8 inhibition | + | 0.6491 | 64.91% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5119 | 51.19% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9273 | 92.73% |
| Skin irritation | + | 0.5374 | 53.74% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.5070 | 50.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6589 | 65.89% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.8763 | 87.63% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4579 | 45.79% |
| Acute Oral Toxicity (c) | III | 0.5476 | 54.76% |
| Estrogen receptor binding | + | 0.7265 | 72.65% |
| Androgen receptor binding | + | 0.7440 | 74.40% |
| Thyroid receptor binding | + | 0.5945 | 59.45% |
| Glucocorticoid receptor binding | + | 0.7101 | 71.01% |
| Aromatase binding | + | 0.7043 | 70.43% |
| PPAR gamma | + | 0.6614 | 66.14% |
| Honey bee toxicity | - | 0.6934 | 69.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 | 93.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.45% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.02% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.77% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.94% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.47% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.68% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.42% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.98% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.97% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.55% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.63% | 95.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.26% | 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 | 162915726 |
| LOTUS | LTS0110872 |
| wikiData | Q105244249 |