16-Oxoalisol A
| Internal ID | 2f05c46c-c880-44cf-ac4e-378972eb0e2b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O6/c1-16(13-19(32)25(35)27(4,5)36)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32,35-36H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1 |
| InChI Key | CUDQRGCYJUHPER-KXVAGGRESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 124515-98-6 |
| RefChem:1057566 |
| CHEMBL4518138 |
| (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione |
| orb1684903 |
| SCHEMBL29349472 |
| HY-N7950 |
| BDBM50528880 |
| AKOS040760186 |
| FS-7800 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.6552 | 65.52% |
| Blood Brain Barrier | + | 0.8388 | 83.88% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8055 | 80.55% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8211 | 82.11% |
| OATP1B3 inhibitior | + | 0.8748 | 87.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7532 | 75.32% |
| BSEP inhibitior | - | 0.4715 | 47.15% |
| P-glycoprotein inhibitior | - | 0.4868 | 48.68% |
| P-glycoprotein substrate | - | 0.5271 | 52.71% |
| CYP3A4 substrate | + | 0.6741 | 67.41% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8060 | 80.60% |
| CYP2C9 inhibition | - | 0.8389 | 83.89% |
| CYP2C19 inhibition | - | 0.7834 | 78.34% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.9254 | 92.54% |
| CYP2C8 inhibition | - | 0.6396 | 63.96% |
| CYP inhibitory promiscuity | - | 0.9150 | 91.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6943 | 69.43% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9296 | 92.96% |
| Skin irritation | + | 0.6254 | 62.54% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4863 | 48.63% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6967 | 69.67% |
| skin sensitisation | - | 0.8018 | 80.18% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6598 | 65.98% |
| Acute Oral Toxicity (c) | I | 0.5554 | 55.54% |
| Estrogen receptor binding | + | 0.7158 | 71.58% |
| Androgen receptor binding | + | 0.7296 | 72.96% |
| Thyroid receptor binding | + | 0.5839 | 58.39% |
| Glucocorticoid receptor binding | + | 0.7582 | 75.82% |
| Aromatase binding | + | 0.7378 | 73.78% |
| PPAR gamma | + | 0.5337 | 53.37% |
| Honey bee toxicity | - | 0.7603 | 76.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 98.19% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.87% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.98% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.97% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.97% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.53% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.50% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.91% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.22% | 90.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.01% | 90.08% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.92% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.92% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.99% | 97.79% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.98% | 96.90% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.94% | 93.31% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.88% | 95.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.75% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.39% | 93.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.39% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.29% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.21% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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