(4R,9R,10S,11R,12R,13S)-9,12-diethyl-10-[(7R)-3-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-2-yl]-11-methyl-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,7-diene
| Internal ID | 9cd3ee99-def8-46d8-920d-ae9252a25dc2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (4R,9R,10S,11R,12R,13S)-9,12-diethyl-10-[(7R)-3-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-2-yl]-11-methyl-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,7-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42N2/c1-5-21-18(4)28(27-22(6-2)23-16-14-19-10-8-12-24(27)31(19)23)30(7-3)26-13-9-11-20-15-17-25(29(21)30)32(20)26/h13,17-21,28-29H,5-12,14-16H2,1-4H3/t18-,19-,20-,21-,28-,29-,30-/m1/s1 |
| InChI Key | GCSNHIITIZBRBJ-BYEVUQQSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42N2 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.334799348 g/mol |
| Topological Polar Surface Area (TPSA) | 8.20 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 7.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (4R,9R,10S,11R,12R,13S)-9,12-diethyl-10-[(7R)-3-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-2-yl]-11-methyl-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,7-diene](https://plantaedb.com/storage/docs/compounds/2023/11/47499760-8666-11ee-a34e-6116ed07f9bf.jpg "2D Structure of (4R,9R,10S,11R,12R,13S)-9,12-diethyl-10-[(7R)-3-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-2-yl]-11-methyl-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,7-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5887 | 58.87% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5660 | 56.60% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.8574 | 85.74% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9431 | 94.31% |
| P-glycoprotein inhibitior | + | 0.7121 | 71.21% |
| P-glycoprotein substrate | + | 0.6361 | 63.61% |
| CYP3A4 substrate | + | 0.6391 | 63.91% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | + | 0.5479 | 54.79% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5735 | 57.35% |
| CYP2D6 inhibition | - | 0.6385 | 63.85% |
| CYP1A2 inhibition | - | 0.5747 | 57.47% |
| CYP2C8 inhibition | + | 0.5535 | 55.35% |
| CYP inhibitory promiscuity | + | 0.9673 | 96.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6289 | 62.89% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9836 | 98.36% |
| Skin irritation | - | 0.7229 | 72.29% |
| Skin corrosion | - | 0.8830 | 88.30% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8940 | 89.40% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5593 | 55.93% |
| skin sensitisation | - | 0.7391 | 73.91% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8359 | 83.59% |
| Acute Oral Toxicity (c) | III | 0.4694 | 46.94% |
| Estrogen receptor binding | + | 0.8253 | 82.53% |
| Androgen receptor binding | + | 0.7590 | 75.90% |
| Thyroid receptor binding | + | 0.5977 | 59.77% |
| Glucocorticoid receptor binding | + | 0.7717 | 77.17% |
| Aromatase binding | + | 0.6293 | 62.93% |
| PPAR gamma | + | 0.7012 | 70.12% |
| Honey bee toxicity | - | 0.8369 | 83.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 97.68% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.39% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.82% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.53% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.87% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.65% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.61% | 93.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.51% | 90.24% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 86.17% | 95.27% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.31% | 95.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.08% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.41% | 95.89% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.40% | 95.34% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.20% | 93.67% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.82% | 99.18% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.87% | 98.10% |
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 | 162933024 |
| LOTUS | LTS0086693 |
| wikiData | Q105006443 |