N-[(E,4R,5R,9S,10S)-11-[(10R,11S,13E,16R,20S,21R,24E)-16-hydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
| Internal ID | e2b5189d-bb1e-4155-944e-d34ed8096c36 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | N-[(E,4R,5R,9S,10S)-11-[(10R,11S,13E,16R,20S,21R,24E)-16-hydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide |
| SMILES (Canonical) | CC1CCC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(=O)C=CCC(CC(=O)OC1CC(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)O)C)OC |
| SMILES (Isomeric) | C[C@@H]1CC/C=C/C2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)[C@@H]([C@@H](C(=O)/C=C/C[C@H](CC(=O)O[C@H]1C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC)O)C)OC |
| InChI | InChI=1S/C44H60N4O12/c1-27-13-9-10-17-40-45-33(24-57-40)43-47-34(25-59-43)44-46-32(23-58-44)42(56-8)30(4)35(51)15-11-14-31(50)21-41(53)60-39(27)22-38(55-7)28(2)18-19-36(52)29(3)37(54-6)16-12-20-48(5)26-49/h10-12,15,17,20,23-31,37-39,42,50H,9,13-14,16,18-19,21-22H2,1-8H3/b15-11+,17-10+,20-12+/t27-,28+,29+,30-,31-,37-,38+,39+,42-/m1/s1 |
| InChI Key | PHNAXDMXCYGYGB-PVOWUBKTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H60N4O12 |
| Molecular Weight | 837.00 g/mol |
| Exact Mass | 836.42077336 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 6.96 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of N-[(E,4R,5R,9S,10S)-11-[(10R,11S,13E,16R,20S,21R,24E)-16-hydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide](https://plantaedb.com/storage/docs/compounds/2023/11/3d92bc70-8587-11ee-8685-ef53316d783d.jpg "2D Structure of N-[(E,4R,5R,9S,10S)-11-[(10R,11S,13E,16R,20S,21R,24E)-16-hydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8425 | 84.25% |
| Caco-2 | - | 0.8555 | 85.55% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4160 | 41.60% |
| OATP2B1 inhibitior | - | 0.7133 | 71.33% |
| OATP1B1 inhibitior | + | 0.8159 | 81.59% |
| OATP1B3 inhibitior | + | 0.9120 | 91.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.9915 | 99.15% |
| P-glycoprotein inhibitior | + | 0.7762 | 77.62% |
| P-glycoprotein substrate | + | 0.7776 | 77.76% |
| CYP3A4 substrate | + | 0.7273 | 72.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.6641 | 66.41% |
| CYP2C9 inhibition | - | 0.8779 | 87.79% |
| CYP2C19 inhibition | - | 0.8368 | 83.68% |
| CYP2D6 inhibition | - | 0.9146 | 91.46% |
| CYP1A2 inhibition | - | 0.8100 | 81.00% |
| CYP2C8 inhibition | + | 0.7558 | 75.58% |
| CYP inhibitory promiscuity | - | 0.9311 | 93.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5564 | 55.64% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9087 | 90.87% |
| Skin irritation | - | 0.7824 | 78.24% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7958 | 79.58% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.8794 | 87.94% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4864 | 48.64% |
| Acute Oral Toxicity (c) | III | 0.6835 | 68.35% |
| Estrogen receptor binding | + | 0.8216 | 82.16% |
| Androgen receptor binding | + | 0.7499 | 74.99% |
| Thyroid receptor binding | + | 0.6325 | 63.25% |
| Glucocorticoid receptor binding | + | 0.7948 | 79.48% |
| Aromatase binding | + | 0.6064 | 60.64% |
| PPAR gamma | + | 0.8015 | 80.15% |
| Honey bee toxicity | - | 0.6560 | 65.60% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8666 | 86.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.91% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.02% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.78% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.35% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.21% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.56% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.68% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.74% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.54% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.61% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.39% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.33% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.29% | 95.89% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.81% | 98.57% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.14% | 96.90% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.65% | 96.21% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.48% | 97.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.03% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.02% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163188357 |
| LOTUS | LTS0072067 |
| wikiData | Q105209107 |