Pyrojesaconitine
| Internal ID | 9c3d8564-eda4-4e59-b0a9-7c94b4e26895 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(2R,3S,4R,5R,6R,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] 4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H45NO10/c1-7-34-14-31(15-39-2)19(35)12-20(41-4)33-18-13-32(38)28(44-30(37)16-8-10-17(40-3)11-9-16)21(18)22(24(36)29(32)43-6)23(27(33)34)25(42-5)26(31)33/h8-11,18-23,25-29,35,38H,7,12-15H2,1-6H3/t18-,19-,20+,21+,22+,23?,25+,26-,27?,28-,29+,31+,32-,33?/m1/s1 |
| InChI Key | QMGHUXIUNPVSHV-BIRPHIQFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H45NO10 |
| Molecular Weight | 615.70 g/mol |
| Exact Mass | 615.30434663 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| 16298-91-2 |
| RefChem:1097562 |
| ((2R,3S,4R,5R,6R,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) 4-methoxybenzoate |
| Aconitan-15-one, 3,13-dihydroxy-20-ethyl-14-((4-methoxybenzoyl)oxy)-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9196 | 91.96% |
| Caco-2 | - | 0.7914 | 79.14% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4580 | 45.80% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9620 | 96.20% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9328 | 93.28% |
| P-glycoprotein inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein substrate | + | 0.7017 | 70.17% |
| CYP3A4 substrate | + | 0.7099 | 70.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7249 | 72.49% |
| CYP3A4 inhibition | - | 0.7691 | 76.91% |
| CYP2C9 inhibition | - | 0.8971 | 89.71% |
| CYP2C19 inhibition | - | 0.8788 | 87.88% |
| CYP2D6 inhibition | - | 0.8967 | 89.67% |
| CYP1A2 inhibition | - | 0.8787 | 87.87% |
| CYP2C8 inhibition | + | 0.7096 | 70.96% |
| CYP inhibitory promiscuity | - | 0.9377 | 93.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5474 | 54.74% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9185 | 91.85% |
| Skin irritation | - | 0.7932 | 79.32% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7919 | 79.19% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8728 | 87.28% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7181 | 71.81% |
| Acute Oral Toxicity (c) | I | 0.5552 | 55.52% |
| Estrogen receptor binding | + | 0.8171 | 81.71% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.5350 | 53.50% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6449 | 64.49% |
| PPAR gamma | + | 0.7244 | 72.44% |
| Honey bee toxicity | - | 0.8042 | 80.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9107 | 91.07% |
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 | 99.29% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.20% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.37% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.94% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.68% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.52% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.04% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 92.96% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.74% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.62% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.48% | 98.95% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 88.21% | 91.96% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.28% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.96% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.51% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.95% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.71% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.61% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.02% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.77% | 97.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.35% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78358514 |
| LOTUS | LTS0238313 |
| wikiData | Q104401690 |