L681512-4
| Internal ID | f81e1aeb-580c-443c-ae94-ab7a997f6bf9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-11-hydroxy-17-[4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-4,4,10,13-tetramethyl-3-sulfooxy-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] 16-hydroxyhexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H82O12S/c1-32(27-28-48(31-57-48)45(5,6)53)35-24-25-36-34-23-26-38-44(3,4)42(60-61(54,55)56)37(30-46(38,7)40(34)41(52)43(47(35,36)8)58-33(2)50)59-39(51)22-20-18-16-14-12-10-9-11-13-15-17-19-21-29-49/h32,35-38,41-43,49,52-53H,9-31H2,1-8H3,(H,54,55,56)/t32?,35-,36?,37-,38+,41-,42+,43+,46+,47-,48?/m1/s1 |
| InChI Key | NUOVIAPJOSFRAJ-KBXBHLSFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H82O12S |
| Molecular Weight | 883.20 g/mol |
| Exact Mass | 882.55269922 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.98 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | - | 0.8525 | 85.25% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5133 | 51.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8311 | 83.11% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7276 | 72.76% |
| BSEP inhibitior | + | 0.9492 | 94.92% |
| P-glycoprotein inhibitior | + | 0.7595 | 75.95% |
| P-glycoprotein substrate | + | 0.7177 | 71.77% |
| CYP3A4 substrate | + | 0.7276 | 72.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.7645 | 76.45% |
| CYP2C9 inhibition | - | 0.7284 | 72.84% |
| CYP2C19 inhibition | - | 0.7166 | 71.66% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.7344 | 73.44% |
| CYP2C8 inhibition | + | 0.6914 | 69.14% |
| CYP inhibitory promiscuity | - | 0.8342 | 83.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.5561 | 55.61% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9018 | 90.18% |
| Skin irritation | - | 0.7477 | 74.77% |
| Skin corrosion | - | 0.9015 | 90.15% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4384 | 43.84% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | - | 0.8415 | 84.15% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6812 | 68.12% |
| Acute Oral Toxicity (c) | III | 0.5843 | 58.43% |
| Estrogen receptor binding | + | 0.7743 | 77.43% |
| Androgen receptor binding | + | 0.7472 | 74.72% |
| Thyroid receptor binding | - | 0.5145 | 51.45% |
| Glucocorticoid receptor binding | + | 0.6917 | 69.17% |
| Aromatase binding | + | 0.6340 | 63.40% |
| PPAR gamma | + | 0.7177 | 71.77% |
| Honey bee toxicity | - | 0.6535 | 65.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5356 | 53.56% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.17% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.12% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.72% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.13% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.62% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.05% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.68% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.04% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.01% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.34% | 95.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.28% | 94.66% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 90.73% | 82.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.72% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.59% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.41% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.09% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.89% | 92.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.64% | 91.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.48% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.33% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.12% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.10% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.83% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.84% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.44% | 97.79% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 87.01% | 80.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.12% | 99.23% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.62% | 92.78% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.50% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.39% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.33% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.96% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.88% | 96.47% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.84% | 85.31% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.21% | 96.90% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.45% | 96.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.91% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.68% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.73% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.83% | 92.88% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.68% | 93.18% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.66% | 93.89% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.61% | 99.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.06% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10395895 |
| LOTUS | LTS0262423 |
| wikiData | Q105185963 |