8-Acetyl-14-benzoylchasmanine
| Internal ID | 917b9838-638e-4cbe-b776-d9047d8cb21f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H47NO8/c1-7-35-17-32(18-38-3)14-13-24(40-5)34-22-15-21-23(39-4)16-33(43-19(2)36,26(30(34)35)28(41-6)29(32)34)25(22)27(21)42-31(37)20-11-9-8-10-12-20/h8-12,21-30H,7,13-18H2,1-6H3 |
| InChI Key | YVVFVJVAHWNXNY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H47NO8 |
| Molecular Weight | 597.70 g/mol |
| Exact Mass | 597.33016746 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| 4296-54-2 |
| [8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| 13,15-Dideoxyaconitine |
| DTXSID70962808 |
| 8-(Acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate |
| Aconitane-3,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,16beta)- |
| Aconitane-8,14-diol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,16beta)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8894 | 88.94% |
| Caco-2 | - | 0.7381 | 73.81% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4529 | 45.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9443 | 94.43% |
| P-glycoprotein inhibitior | + | 0.7332 | 73.32% |
| P-glycoprotein substrate | + | 0.6738 | 67.38% |
| CYP3A4 substrate | + | 0.7222 | 72.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7125 | 71.25% |
| CYP3A4 inhibition | - | 0.6477 | 64.77% |
| CYP2C9 inhibition | - | 0.8994 | 89.94% |
| CYP2C19 inhibition | - | 0.8685 | 86.85% |
| CYP2D6 inhibition | - | 0.8285 | 82.85% |
| CYP1A2 inhibition | - | 0.8621 | 86.21% |
| CYP2C8 inhibition | + | 0.8109 | 81.09% |
| CYP inhibitory promiscuity | - | 0.8545 | 85.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5795 | 57.95% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.8127 | 81.27% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8169 | 81.69% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5308 | 53.08% |
| skin sensitisation | - | 0.8797 | 87.97% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7169 | 71.69% |
| Acute Oral Toxicity (c) | III | 0.6103 | 61.03% |
| Estrogen receptor binding | + | 0.8542 | 85.42% |
| Androgen receptor binding | + | 0.7246 | 72.46% |
| Thyroid receptor binding | + | 0.5927 | 59.27% |
| Glucocorticoid receptor binding | - | 0.5146 | 51.46% |
| Aromatase binding | + | 0.6998 | 69.98% |
| PPAR gamma | + | 0.7781 | 77.81% |
| Honey bee toxicity | - | 0.7791 | 77.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5645 | 56.45% |
| Fish aquatic toxicity | + | 0.8867 | 88.67% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.38% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.06% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.48% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.75% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.62% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.13% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.05% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.52% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.76% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 85.65% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.13% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.04% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.37% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.28% | 96.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.85% | 92.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.19% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.21% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 196058 |
| LOTUS | LTS0043645 |
| wikiData | Q82944574 |