(2-Acetyloxy-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate
| Internal ID | e9153ce2-4dee-433d-a113-7c3c869714c5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
| IUPAC Name | (2-acetyloxy-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate |
| SMILES (Canonical) | CC(=O)OC1C(CC2(CN3C4C2C15C3C6CC7CC5C6(C4)C(C7=C)O)C)OC(=O)C8=CC=CC=C8 |
| SMILES (Isomeric) | CC(=O)OC1C(CC2(CN3C4C2C15C3C6CC7CC5C6(C4)C(C7=C)O)C)OC(=O)C8=CC=CC=C8 |
| InChI | InChI=1S/C29H33NO5/c1-14-17-9-18-23-29-21(10-17)28(18,24(14)32)11-19-22(29)27(3,13-30(19)23)12-20(25(29)34-15(2)31)35-26(33)16-7-5-4-6-8-16/h4-8,17-25,32H,1,9-13H2,2-3H3 |
| InChI Key | GHPZLWCPFKQCPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H33NO5 |
| Molecular Weight | 475.60 g/mol |
| Exact Mass | 475.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2-Acetyloxy-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8d9a1420-849d-11ee-8aa8-3995947d0fb2.jpg "2D Structure of (2-Acetyloxy-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9315 | 93.15% |
| Caco-2 | - | 0.7079 | 70.79% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6982 | 69.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8854 | 88.54% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 0.8820 | 88.20% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7510 | 75.10% |
| P-glycoprotein inhibitior | - | 0.6368 | 63.68% |
| P-glycoprotein substrate | + | 0.5267 | 52.67% |
| CYP3A4 substrate | + | 0.7017 | 70.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7189 | 71.89% |
| CYP3A4 inhibition | - | 0.7918 | 79.18% |
| CYP2C9 inhibition | - | 0.8336 | 83.36% |
| CYP2C19 inhibition | - | 0.8387 | 83.87% |
| CYP2D6 inhibition | - | 0.8888 | 88.88% |
| CYP1A2 inhibition | - | 0.8584 | 85.84% |
| CYP2C8 inhibition | + | 0.6854 | 68.54% |
| CYP inhibitory promiscuity | - | 0.7641 | 76.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5189 | 51.89% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9570 | 95.70% |
| Skin irritation | - | 0.7435 | 74.35% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.6328 | 63.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8178 | 81.78% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8443 | 84.43% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6643 | 66.43% |
| Acute Oral Toxicity (c) | III | 0.6236 | 62.36% |
| Estrogen receptor binding | + | 0.7565 | 75.65% |
| Androgen receptor binding | + | 0.7013 | 70.13% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6794 | 67.94% |
| Aromatase binding | + | 0.6647 | 66.47% |
| PPAR gamma | + | 0.6370 | 63.70% |
| Honey bee toxicity | - | 0.7897 | 78.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.47% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.35% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.17% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.02% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.65% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.34% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 85.30% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.35% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.28% | 94.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.74% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.57% | 97.79% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.82% | 83.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.38% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.88% | 97.14% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.00% | 97.53% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.89% | 97.21% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.09% | 96.25% |
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 | 162871262 |
| LOTUS | LTS0152498 |
| wikiData | Q105008671 |