1-[12,20,23-Triethyl-21-(2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-3-yl)-22-methyl-9,25-diazaheptacyclo[13.9.1.01,13.02,10.04,9.019,25.020,24]pentacosa-2(10),18-dien-8-yl]propan-1-one
| Internal ID | b49e2a8b-d26a-4ee2-b2dc-a15706ceb100 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 1-[12,20,23-triethyl-21-(2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-3-yl)-22-methyl-9,25-diazaheptacyclo[13.9.1.01,13.02,10.04,9.019,25.020,24]pentacosa-2(10),18-dien-8-yl]propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H65N3O/c1-7-27-23-38-34(24-29-16-13-19-36(47(29)38)39(49)10-4)45-33(27)25-30-17-14-20-40(48(30)45)44(11-5)42(26(6)31(8-2)43(44)45)41-32(9-3)35-18-12-15-28-21-22-37(41)46(28)35/h20,26-31,33,36,42-43H,7-19,21-25H2,1-6H3 |
| InChI Key | BWVTYQQQMCEFBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H65N3O |
| Molecular Weight | 664.00 g/mol |
| Exact Mass | 663.51276371 g/mol |
| Topological Polar Surface Area (TPSA) | 28.50 Ų |
| XlogP | 9.60 |
| Atomic LogP (AlogP) | 10.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 1-[12,20,23-Triethyl-21-(2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-3-yl)-22-methyl-9,25-diazaheptacyclo[13.9.1.01,13.02,10.04,9.019,25.020,24]pentacosa-2(10),18-dien-8-yl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/966bbee0-845e-11ee-a238-1900e78c7bd4.jpg "2D Structure of 1-[12,20,23-Triethyl-21-(2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-3-yl)-22-methyl-9,25-diazaheptacyclo[13.9.1.01,13.02,10.04,9.019,25.020,24]pentacosa-2(10),18-dien-8-yl]propan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | - | 0.7466 | 74.66% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5068 | 50.68% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8298 | 82.98% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9665 | 96.65% |
| P-glycoprotein inhibitior | + | 0.7670 | 76.70% |
| P-glycoprotein substrate | + | 0.7900 | 79.00% |
| CYP3A4 substrate | + | 0.7180 | 71.80% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | + | 0.4244 | 42.44% |
| CYP3A4 inhibition | + | 0.5105 | 51.05% |
| CYP2C9 inhibition | + | 0.5208 | 52.08% |
| CYP2C19 inhibition | + | 0.5315 | 53.15% |
| CYP2D6 inhibition | - | 0.7375 | 73.75% |
| CYP1A2 inhibition | - | 0.6322 | 63.22% |
| CYP2C8 inhibition | + | 0.7394 | 73.94% |
| CYP inhibitory promiscuity | + | 0.9668 | 96.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6331 | 63.31% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9279 | 92.79% |
| Skin irritation | - | 0.7478 | 74.78% |
| Skin corrosion | - | 0.9013 | 90.13% |
| Ames mutagenesis | + | 0.5772 | 57.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8539 | 85.39% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5218 | 52.18% |
| skin sensitisation | - | 0.7771 | 77.71% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7801 | 78.01% |
| Acute Oral Toxicity (c) | III | 0.5275 | 52.75% |
| Estrogen receptor binding | + | 0.8265 | 82.65% |
| Androgen receptor binding | + | 0.7724 | 77.24% |
| Thyroid receptor binding | + | 0.5327 | 53.27% |
| Glucocorticoid receptor binding | + | 0.7008 | 70.08% |
| Aromatase binding | + | 0.6855 | 68.55% |
| PPAR gamma | + | 0.6817 | 68.17% |
| Honey bee toxicity | - | 0.7319 | 73.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9120 | 91.20% |
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 | 99.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.18% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.59% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.05% | 89.63% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.12% | 95.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.59% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.93% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.79% | 93.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.54% | 96.37% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.90% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.57% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.26% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163038401 |
| LOTUS | LTS0067652 |
| wikiData | Q104947708 |