16-epi-Pyroaconitine
| Internal ID | 38829b75-5527-4b62-b53f-c4a4d869adc5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(2R,3S,4R,5R,6S,8S,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-7-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H43NO9/c1-6-33-14-30(15-38-2)18(34)12-19(39-3)32-17-13-31(37)27(42-29(36)16-10-8-7-9-11-16)20(17)21(23(35)28(31)41-5)22(26(32)33)24(40-4)25(30)32/h7-11,17-22,24-28,34,37H,6,12-15H2,1-5H3/t17-,18-,19+,20+,21+,22?,24+,25-,26?,27-,28-,30+,31-,32?/m1/s1 |
| InChI Key | RMTJALKWXOBAMX-JLYVIDCASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H43NO9 |
| Molecular Weight | 585.70 g/mol |
| Exact Mass | 585.29378195 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 16-epi-Pyroaconitine |
| 123834-18-4 |
| Aconitan-15-one, 14-(benzoyloxy)-3,13-dihydroxy-20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-,(1-alpha,3-alpha,6-alpha,14-alpha,16-alpha)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8949 | 89.49% |
| Caco-2 | - | 0.7519 | 75.19% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4914 | 49.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9220 | 92.20% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9135 | 91.35% |
| P-glycoprotein inhibitior | + | 0.6734 | 67.34% |
| P-glycoprotein substrate | + | 0.6690 | 66.90% |
| CYP3A4 substrate | + | 0.6961 | 69.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7507 | 75.07% |
| CYP3A4 inhibition | - | 0.7736 | 77.36% |
| CYP2C9 inhibition | - | 0.9146 | 91.46% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.9087 | 90.87% |
| CYP1A2 inhibition | - | 0.8959 | 89.59% |
| CYP2C8 inhibition | + | 0.7265 | 72.65% |
| CYP inhibitory promiscuity | - | 0.9520 | 95.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5603 | 56.03% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9221 | 92.21% |
| Skin irritation | - | 0.7888 | 78.88% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7592 | 75.92% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.8765 | 87.65% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6591 | 65.91% |
| Acute Oral Toxicity (c) | I | 0.6407 | 64.07% |
| Estrogen receptor binding | + | 0.8606 | 86.06% |
| Androgen receptor binding | + | 0.6997 | 69.97% |
| Thyroid receptor binding | + | 0.5671 | 56.71% |
| Glucocorticoid receptor binding | - | 0.6357 | 63.57% |
| Aromatase binding | + | 0.6556 | 65.56% |
| PPAR gamma | + | 0.7433 | 74.33% |
| Honey bee toxicity | - | 0.7990 | 79.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8761 | 87.61% |
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 | 98.85% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.76% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.63% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.90% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.62% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.82% | 99.23% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.04% | 87.16% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.02% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.83% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.06% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.78% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.44% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.20% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.22% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.17% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.84% | 97.28% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.58% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78358548 |
| LOTUS | LTS0021137 |
| wikiData | Q105241049 |