Pyrohypaconitine
| Internal ID | a4ca410f-40fc-4f9f-a8a7-4c44ca8f51e5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(2R,3S,4R,5R,6R,8S,13S,16S,17R,18R)-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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/C31H41NO8/c1-32-14-29(15-36-2)12-11-18(37-3)31-17-13-30(35)26(40-28(34)16-9-7-6-8-10-16)19(17)20(22(33)27(30)39-5)21(25(31)32)23(38-4)24(29)31/h6-10,17-21,23-27,35H,11-15H2,1-5H3/t17-,18+,19+,20+,21?,23+,24-,25?,26-,27+,29+,30-,31?/m1/s1 |
| InChI Key | JLMFDWPNHVELBS-KKPJSYRFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C31H41NO8 |
| Molecular Weight | 555.70 g/mol |
| Exact Mass | 555.28321727 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 123842-97-7 |
| RefChem:1097561 |
| ((2R,3S,4R,5R,6R,8S,13S,16S,17R,18R)-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-7-oxo-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) benzoate |
| BRN 0071139 |
| 4-21-00-06773 (Beilstein Handbook Reference) |
| Aconitan-15-one, 14-(benzoyloxy)-13-hydroxy-4-(methoxymethyl)-20-methyl-1,6,16-trimethoxy-, (1-alpha,6-alpha,14-alpha,16-beta)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7572 | 75.72% |
| Caco-2 | - | 0.6938 | 69.38% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4950 | 49.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8676 | 86.76% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8620 | 86.20% |
| OCT2 inhibitior | - | 0.6849 | 68.49% |
| BSEP inhibitior | + | 0.8616 | 86.16% |
| P-glycoprotein inhibitior | + | 0.7203 | 72.03% |
| P-glycoprotein substrate | + | 0.6359 | 63.59% |
| CYP3A4 substrate | + | 0.7113 | 71.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7079 | 70.79% |
| CYP3A4 inhibition | - | 0.5515 | 55.15% |
| CYP2C9 inhibition | - | 0.9263 | 92.63% |
| CYP2C19 inhibition | - | 0.9155 | 91.55% |
| CYP2D6 inhibition | - | 0.8872 | 88.72% |
| CYP1A2 inhibition | - | 0.9232 | 92.32% |
| CYP2C8 inhibition | + | 0.7403 | 74.03% |
| CYP inhibitory promiscuity | - | 0.9739 | 97.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5714 | 57.14% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9246 | 92.46% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6977 | 69.77% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5007 | 50.07% |
| skin sensitisation | - | 0.8826 | 88.26% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6092 | 60.92% |
| Acute Oral Toxicity (c) | I | 0.4139 | 41.39% |
| Estrogen receptor binding | + | 0.8726 | 87.26% |
| Androgen receptor binding | + | 0.6973 | 69.73% |
| Thyroid receptor binding | + | 0.5856 | 58.56% |
| Glucocorticoid receptor binding | - | 0.4692 | 46.92% |
| Aromatase binding | + | 0.6466 | 64.66% |
| PPAR gamma | + | 0.7496 | 74.96% |
| Honey bee toxicity | - | 0.8455 | 84.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7550 | 75.50% |
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 | 98.59% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.40% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.16% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.59% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.73% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.61% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.96% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.78% | 91.07% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 89.63% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.17% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.50% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.00% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78358550 |
| LOTUS | LTS0243712 |
| wikiData | Q104401688 |