3-[(2S)-4-[(2E,4E,6S)-6-[(4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide;ethane
| Internal ID | 738189e8-4e98-4756-8345-4cc02f8c9fa9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 3-[(2S)-4-[(2E,4E,6S)-6-[(4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide;ethane |
| SMILES (Canonical) | CC.CC1C2C=CC3(CO3)C(O2)(OC1C(C)C=C(C)C=CC(=O)C4C(=O)C(N(C4=O)C5CCC(C(O5)C)O)CCC(=O)NC)C |
| SMILES (Isomeric) | CC.C[C@@H]1[C@H]2C=C[C@]3(CO3)C(O2)(OC1[C@@H](C)/C=C(\C)/C=C/C(=O)C4C(=O)[C@@H](N(C4=O)C5CCC(C(O5)C)O)CCC(=O)NC)C |
| InChI | InChI=1S/C32H44N2O9.C2H6/c1-17(15-18(2)29-19(3)24-13-14-32(16-40-32)31(5,42-24)43-29)7-9-23(36)27-28(38)21(8-11-25(37)33-6)34(30(27)39)26-12-10-22(35)20(4)41-26;1-2/h7,9,13-15,18-22,24,26-27,29,35H,8,10-12,16H2,1-6H3,(H,33,37);1-2H3/b9-7+,17-15+;/t18-,19+,20?,21-,22?,24+,26?,27?,29?,31?,32-;/m0./s1 |
| InChI Key | JMRPCKMAMNSCKM-MXGZFXRRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50N2O9 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.35163118 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-[(2S)-4-[(2E,4E,6S)-6-[(4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide;ethane](https://plantaedb.com/storage/docs/compounds/2023/11/b221ab30-80dd-11ee-9131-87b5a3d04147.jpg "2D Structure of 3-[(2S)-4-[(2E,4E,6S)-6-[(4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoyl]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide;ethane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9097 | 90.97% |
| Caco-2 | - | 0.8361 | 83.61% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5451 | 54.51% |
| OATP2B1 inhibitior | + | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.7862 | 78.62% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8609 | 86.09% |
| BSEP inhibitior | + | 0.9750 | 97.50% |
| P-glycoprotein inhibitior | + | 0.7983 | 79.83% |
| P-glycoprotein substrate | + | 0.7316 | 73.16% |
| CYP3A4 substrate | + | 0.7176 | 71.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8719 | 87.19% |
| CYP3A4 inhibition | - | 0.8892 | 88.92% |
| CYP2C9 inhibition | - | 0.7929 | 79.29% |
| CYP2C19 inhibition | - | 0.8177 | 81.77% |
| CYP2D6 inhibition | - | 0.8977 | 89.77% |
| CYP1A2 inhibition | - | 0.8591 | 85.91% |
| CYP2C8 inhibition | + | 0.6901 | 69.01% |
| CYP inhibitory promiscuity | - | 0.9305 | 93.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4579 | 45.79% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | - | 0.7578 | 75.78% |
| Skin corrosion | - | 0.9155 | 91.55% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6884 | 68.84% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.4745 | 47.45% |
| Acute Oral Toxicity (c) | III | 0.4752 | 47.52% |
| Estrogen receptor binding | + | 0.8090 | 80.90% |
| Androgen receptor binding | + | 0.6620 | 66.20% |
| Thyroid receptor binding | + | 0.5421 | 54.21% |
| Glucocorticoid receptor binding | + | 0.7614 | 76.14% |
| Aromatase binding | + | 0.6099 | 60.99% |
| PPAR gamma | + | 0.6657 | 66.57% |
| Honey bee toxicity | - | 0.6957 | 69.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7013 | 70.13% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.02% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.86% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.91% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.33% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.40% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.39% | 89.63% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.69% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.30% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.28% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.18% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.02% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.98% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.60% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.96% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.12% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.78% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.00% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.86% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.71% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.12% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.77% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.39% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.32% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.18% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.52% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.57% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.32% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163189065 |
| LOTUS | LTS0069617 |
| wikiData | Q105131608 |