10-epi-FI-2
| Internal ID | 9d507e86-0be4-4d89-991b-9911fe0c6724 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (3E,5R,8S,9S,10R,13S,15S,16R,18Z,25S)-11-ethyl-2,9-dihydroxy-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) | CCC1CC2CC3C4CC=CC(=O)NCCCC5C(=O)C(=C(C=CC4CC(=O)C3C2(C1C)O)O)C(=O)N5 |
| SMILES (Isomeric) | CCC1C[C@H]2C[C@H]3[C@@H]4C/C=C\C(=O)NCCC[C@H]5C(=O)C(=C(/C=C/[C@H]4CC(=O)[C@@H]3[C@]2([C@@H]1C)O)O)C(=O)N5 |
| InChI | InChI=1S/C29H38N2O6/c1-3-16-12-18-14-20-19-6-4-8-24(34)30-11-5-7-21-27(35)25(28(36)31-21)22(32)10-9-17(19)13-23(33)26(20)29(18,37)15(16)2/h4,8-10,15-21,26,32,37H,3,5-7,11-14H2,1-2H3,(H,30,34)(H,31,36)/b8-4-,10-9+,25-22?/t15-,16?,17+,18+,19-,20+,21+,26-,29-/m1/s1 |
| InChI Key | GKDVQPBMOVCLMH-BYDJZPDJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38N2O6 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | - | 0.8393 | 83.93% |
| Blood Brain Barrier | + | 0.5371 | 53.71% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8534 | 85.34% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8161 | 81.61% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7378 | 73.78% |
| BSEP inhibitior | + | 0.6826 | 68.26% |
| P-glycoprotein inhibitior | + | 0.6197 | 61.97% |
| P-glycoprotein substrate | + | 0.7439 | 74.39% |
| CYP3A4 substrate | + | 0.6988 | 69.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.9658 | 96.58% |
| CYP2C9 inhibition | - | 0.8740 | 87.40% |
| CYP2C19 inhibition | - | 0.8921 | 89.21% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | - | 0.8739 | 87.39% |
| CYP2C8 inhibition | + | 0.5462 | 54.62% |
| CYP inhibitory promiscuity | - | 0.8185 | 81.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5239 | 52.39% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9682 | 96.82% |
| Skin irritation | - | 0.7344 | 73.44% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4799 | 47.99% |
| Acute Oral Toxicity (c) | III | 0.5854 | 58.54% |
| Estrogen receptor binding | + | 0.7849 | 78.49% |
| Androgen receptor binding | + | 0.8229 | 82.29% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7124 | 71.24% |
| Aromatase binding | + | 0.6199 | 61.99% |
| PPAR gamma | + | 0.5996 | 59.96% |
| Honey bee toxicity | - | 0.7928 | 79.28% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6811 | 68.11% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.93% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.40% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.02% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.63% | 90.08% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 92.51% | 97.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.25% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.23% | 93.03% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.93% | 98.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.12% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.20% | 92.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.79% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.48% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.05% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.81% | 96.21% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.98% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.49% | 97.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.84% | 91.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.34% | 98.59% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.57% | 91.07% |
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 | 146683103 |
| LOTUS | LTS0180673 |
| wikiData | Q105009837 |