[1,16,20-Trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-yl] acetate
| Internal ID | 73754ce2-5797-4bcb-b109-9d56f44c606d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H41NO2/c1-19(2)10-9-16-28(4)25-14-13-21-18-23-22-11-7-8-12-24(22)31-27(23)30(21,6)29(25,5)17-15-26(28)33-20(3)32/h7-8,10-12,21,25-26,31H,9,13-18H2,1-6H3 |
| InChI Key | DSXLGNIJDSGMKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H41NO2 |
| Molecular Weight | 447.70 g/mol |
| Exact Mass | 447.313729551 g/mol |
| Topological Polar Surface Area (TPSA) | 42.10 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [1,16,20-Trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/940b7460-862a-11ee-b660-3d06f164e417.jpg "2D Structure of [1,16,20-Trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5208 | 52.08% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6842 | 68.42% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8034 | 80.34% |
| OATP1B3 inhibitior | + | 0.8508 | 85.08% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9955 | 99.55% |
| P-glycoprotein inhibitior | + | 0.8649 | 86.49% |
| P-glycoprotein substrate | - | 0.5521 | 55.21% |
| CYP3A4 substrate | + | 0.7081 | 70.81% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8292 | 82.92% |
| CYP3A4 inhibition | + | 0.7922 | 79.22% |
| CYP2C9 inhibition | - | 0.5285 | 52.85% |
| CYP2C19 inhibition | + | 0.8735 | 87.35% |
| CYP2D6 inhibition | - | 0.8039 | 80.39% |
| CYP1A2 inhibition | + | 0.7721 | 77.21% |
| CYP2C8 inhibition | + | 0.6804 | 68.04% |
| CYP inhibitory promiscuity | + | 0.9468 | 94.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.7415 | 74.15% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9132 | 91.32% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6074 | 60.74% |
| skin sensitisation | - | 0.7897 | 78.97% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5875 | 58.75% |
| Acute Oral Toxicity (c) | III | 0.6439 | 64.39% |
| Estrogen receptor binding | + | 0.8775 | 87.75% |
| Androgen receptor binding | + | 0.6573 | 65.73% |
| Thyroid receptor binding | + | 0.7096 | 70.96% |
| Glucocorticoid receptor binding | + | 0.7841 | 78.41% |
| Aromatase binding | + | 0.7612 | 76.12% |
| PPAR gamma | + | 0.6516 | 65.16% |
| Honey bee toxicity | - | 0.7840 | 78.40% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.40% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.26% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.80% | 94.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.92% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.58% | 98.59% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.36% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 85.57% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.34% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.42% | 98.75% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.72% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.70% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.47% | 96.39% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.05% | 88.56% |
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 | 162815415 |
| LOTUS | LTS0019345 |
| wikiData | Q105104391 |