N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25R)-17-hydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
| Internal ID | cc91286b-b7fa-468b-a9b5-1907789f393d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25R)-17-hydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H85NO13/c1-34-17-15-19-50(58)67-53(40(7)52(65-14)36(3)22-25-45(56)38(5)47(63-12)18-16-26-54(8)33-55)37(4)21-24-42(60-9)31-46(57)35(2)20-23-43(61-10)32-48(64-13)39(6)49-29-41(30-51(59)66-49)28-44(27-34)62-11/h15-17,19-21,23-24,26,30,33,35-40,42-44,46-49,52-53,57H,18,22,25,27-29,31-32H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,34-17+/t35-,36+,37-,38-,39-,40+,42-,43-,44-,46+,47-,48+,49+,52+,53-/m0/s1 |
| InChI Key | UJNWMHQOLURZPA-MQYFLVMKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H85NO13 |
| Molecular Weight | 944.20 g/mol |
| Exact Mass | 943.60209177 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.94 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25R)-17-hydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide](https://plantaedb.com/storage/docs/compounds/2023/11/18fc1240-839b-11ee-8d29-83552aa22541.jpg "2D Structure of N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25R)-17-hydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8696 | 86.96% |
| Caco-2 | - | 0.8557 | 85.57% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6348 | 63.48% |
| OATP2B1 inhibitior | - | 0.7223 | 72.23% |
| OATP1B1 inhibitior | + | 0.7993 | 79.93% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.9896 | 98.96% |
| P-glycoprotein inhibitior | + | 0.7715 | 77.15% |
| P-glycoprotein substrate | + | 0.8102 | 81.02% |
| CYP3A4 substrate | + | 0.7471 | 74.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.6483 | 64.83% |
| CYP2C9 inhibition | - | 0.8689 | 86.89% |
| CYP2C19 inhibition | - | 0.8526 | 85.26% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | - | 0.7758 | 77.58% |
| CYP2C8 inhibition | + | 0.7482 | 74.82% |
| CYP inhibitory promiscuity | - | 0.9552 | 95.52% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5768 | 57.68% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | - | 0.7061 | 70.61% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7938 | 79.38% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8593 | 85.93% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7832 | 78.32% |
| Acute Oral Toxicity (c) | III | 0.6165 | 61.65% |
| Estrogen receptor binding | + | 0.7404 | 74.04% |
| Androgen receptor binding | + | 0.7154 | 71.54% |
| Thyroid receptor binding | + | 0.5739 | 57.39% |
| Glucocorticoid receptor binding | + | 0.7663 | 76.63% |
| Aromatase binding | - | 0.5075 | 50.75% |
| PPAR gamma | + | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.5813 | 58.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7037 | 70.37% |
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 | 98.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.81% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.62% | 85.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.54% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.46% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.77% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.05% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.03% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.01% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.99% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.76% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.44% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.32% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.27% | 97.79% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.14% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.62% | 93.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.32% | 97.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.06% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.85% | 82.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.51% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.60% | 96.90% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.17% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.00% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.23% | 94.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.53% | 91.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.89% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.70% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.18% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163080926 |
| LOTUS | LTS0245345 |
| wikiData | Q105274058 |