N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide
| Internal ID | 80245fb4-a756-462d-8f29-38f46b3337f4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide |
| SMILES (Canonical) | CC1C=CC(CC(C(C2C(C(=CC(=O)O2)CC(CC(=CC=CC(=O)OC(C(C=CC(CC1O)O)C)C(C)C(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)O)C)OC)OC |
| SMILES (Isomeric) | CC1/C=C/C(CC(C([C@H]2[C@H](C(=CC(=O)O2)CC(C/C(=C/C=C/C(=O)OC(C(/C=C/C(CC1O)O)C)C(C)C(C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC)OC)/C)OC)O)C)OC)OC |
| InChI | InChI=1S/C52H83NO14/c1-32-16-14-18-47(58)66-51(38(7)50(65-13)34(3)21-24-43(56)36(5)45(63-11)17-15-25-53(8)31-54)35(4)19-22-40(55)29-44(57)33(2)20-23-41(61-9)30-46(64-12)37(6)52-49(60)39(28-48(59)67-52)27-42(26-32)62-10/h14-16,18-20,22-23,25,28,31,33-38,40-42,44-46,49-52,55,57,60H,17,21,24,26-27,29-30H2,1-13H3/b18-14+,22-19+,23-20+,25-15+,32-16+/t33?,34?,35?,36?,37?,38?,40?,41?,42?,44?,45?,46?,49-,50?,51?,52-/m0/s1 |
| InChI Key | AUGBUMLPEBEQNB-MPZVQNBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H83NO14 |
| Molecular Weight | 946.20 g/mol |
| Exact Mass | 945.58135632 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 6.25 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| CHEMBL1984218 |
| NSC-671677 |
![2D Structure of N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide](https://plantaedb.com/storage/docs/compounds/2023/11/f68314e0-818a-11ee-81b3-9f6a42dd3f84.jpg "2D Structure of N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6853 | 68.53% |
| Caco-2 | - | 0.8625 | 86.25% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6531 | 65.31% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.7986 | 79.86% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9840 | 98.40% |
| P-glycoprotein inhibitior | + | 0.7561 | 75.61% |
| P-glycoprotein substrate | + | 0.8178 | 81.78% |
| CYP3A4 substrate | + | 0.7490 | 74.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.7286 | 72.86% |
| CYP2C9 inhibition | - | 0.8312 | 83.12% |
| CYP2C19 inhibition | - | 0.8239 | 82.39% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | - | 0.8299 | 82.99% |
| CYP2C8 inhibition | + | 0.7589 | 75.89% |
| CYP inhibitory promiscuity | - | 0.9534 | 95.34% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5636 | 56.36% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9049 | 90.49% |
| Skin irritation | - | 0.7201 | 72.01% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7394 | 73.94% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5486 | 54.86% |
| skin sensitisation | - | 0.8599 | 85.99% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7881 | 78.81% |
| Acute Oral Toxicity (c) | III | 0.5617 | 56.17% |
| Estrogen receptor binding | + | 0.7397 | 73.97% |
| Androgen receptor binding | + | 0.7266 | 72.66% |
| Thyroid receptor binding | + | 0.5978 | 59.78% |
| Glucocorticoid receptor binding | + | 0.7549 | 75.49% |
| Aromatase binding | - | 0.5463 | 54.63% |
| PPAR gamma | + | 0.7781 | 77.81% |
| Honey bee toxicity | - | 0.5641 | 56.41% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6564 | 65.64% |
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 | 98.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.98% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.13% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.00% | 91.07% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.59% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.10% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.03% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.92% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.55% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.63% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.34% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.16% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.34% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.08% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.56% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.01% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.81% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.62% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.31% | 97.25% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.01% | 97.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.38% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.36% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.13% | 96.90% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.73% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.48% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.38% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.35% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.58% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5468560 |
| LOTUS | LTS0021836 |
| wikiData | Q105100153 |