10-epi-xanthobaccin C
| Internal ID | a9b2ea08-c2ea-4d68-9daa-ca90bfe425ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (3E,5R,8S,9R,10R,13S,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-7,20,27,28-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38N2O5/c1-3-16-12-18-13-20-19-6-4-8-24(34)30-11-5-7-21-28(35)27(29(36)31-21)22(32)10-9-17(19)14-23(33)26(20)25(18)15(16)2/h4,8-10,15-21,25-26,32H,3,5-7,11-14H2,1-2H3,(H,30,34)(H,31,36)/b8-4-,10-9+,27-22?/t15-,16?,17+,18+,19-,20+,21+,25+,26-/m1/s1 |
| InChI Key | DAZWHCJBSRQVSC-LQXARYHSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38N2O5 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.27807232 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.8132 | 81.32% |
| Blood Brain Barrier | - | 0.5879 | 58.79% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8678 | 86.78% |
| OATP2B1 inhibitior | - | 0.8649 | 86.49% |
| OATP1B1 inhibitior | + | 0.8250 | 82.50% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7128 | 71.28% |
| BSEP inhibitior | + | 0.6083 | 60.83% |
| P-glycoprotein inhibitior | + | 0.6471 | 64.71% |
| P-glycoprotein substrate | + | 0.7432 | 74.32% |
| CYP3A4 substrate | + | 0.6689 | 66.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8914 | 89.14% |
| CYP3A4 inhibition | - | 0.9514 | 95.14% |
| CYP2C9 inhibition | - | 0.8886 | 88.86% |
| CYP2C19 inhibition | - | 0.9012 | 90.12% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.8540 | 85.40% |
| CYP2C8 inhibition | + | 0.5170 | 51.70% |
| CYP inhibitory promiscuity | - | 0.8538 | 85.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5698 | 56.98% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9714 | 97.14% |
| Skin irritation | - | 0.7537 | 75.37% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4492 | 44.92% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8700 | 87.00% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5554 | 55.54% |
| Acute Oral Toxicity (c) | III | 0.6060 | 60.60% |
| Estrogen receptor binding | + | 0.7455 | 74.55% |
| Androgen receptor binding | + | 0.8224 | 82.24% |
| Thyroid receptor binding | - | 0.5674 | 56.74% |
| Glucocorticoid receptor binding | + | 0.6475 | 64.75% |
| Aromatase binding | - | 0.4860 | 48.60% |
| PPAR gamma | + | 0.5887 | 58.87% |
| Honey bee toxicity | - | 0.8497 | 84.97% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6066 | 60.66% |
| Fish aquatic toxicity | + | 0.6612 | 66.12% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.89% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.80% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.17% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.30% | 97.25% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.22% | 95.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.67% | 95.93% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 91.31% | 91.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.38% | 93.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.96% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.35% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.13% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.12% | 92.88% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.50% | 98.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.23% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.10% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.34% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683101 |
| LOTUS | LTS0015046 |
| wikiData | Q104974160 |