[(E)-7-[2-[3-[[3-hydroxy-2-methyl-4-[[2-[3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanoyl]amino]propyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-yl] acetate
| Internal ID | 2fc952f1-7d6f-41d8-9f40-6fc73388f6cf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | [(E)-7-[2-[3-[[3-hydroxy-2-methyl-4-[[2-[3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanoyl]amino]propyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H70N2O9/c1-9-12-34(46)24-36-18-16-28(3)39(51-36)25-40(48)44-26-37(47)31(6)41(49)43-22-11-14-38-29(4)19-21-42(53-38)20-10-13-35(52-42)17-15-27(2)23-30(5)32(7)50-33(8)45/h9,12,23,27-29,31-32,35-39,47H,10-11,13-22,24-26H2,1-8H3,(H,43,49)(H,44,48)/b12-9+,30-23+ |
| InChI Key | KMZCFBWHAZZXAJ-JQGVWWMCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H70N2O9 |
| Molecular Weight | 747.00 g/mol |
| Exact Mass | 746.50813181 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of [(E)-7-[2-[3-[[3-hydroxy-2-methyl-4-[[2-[3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanoyl]amino]propyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cid-6440084.jpg "2D Structure of [(E)-7-[2-[3-[[3-hydroxy-2-methyl-4-[[2-[3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanoyl]amino]propyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethylhept-3-en-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8335 | 83.35% |
| Caco-2 | - | 0.8554 | 85.54% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7712 | 77.12% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8405 | 84.05% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9168 | 91.68% |
| P-glycoprotein inhibitior | + | 0.7575 | 75.75% |
| P-glycoprotein substrate | + | 0.7703 | 77.03% |
| CYP3A4 substrate | + | 0.7302 | 73.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8915 | 89.15% |
| CYP3A4 inhibition | - | 0.7264 | 72.64% |
| CYP2C9 inhibition | - | 0.8739 | 87.39% |
| CYP2C19 inhibition | - | 0.8392 | 83.92% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.8773 | 87.73% |
| CYP2C8 inhibition | + | 0.7468 | 74.68% |
| CYP inhibitory promiscuity | - | 0.9074 | 90.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5987 | 59.87% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | - | 0.7608 | 76.08% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6567 | 65.67% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5200 | 52.00% |
| skin sensitisation | - | 0.8637 | 86.37% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.6300 | 63.00% |
| Estrogen receptor binding | + | 0.8412 | 84.12% |
| Androgen receptor binding | + | 0.6742 | 67.42% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7353 | 73.53% |
| Aromatase binding | + | 0.6588 | 65.88% |
| PPAR gamma | + | 0.7416 | 74.16% |
| Honey bee toxicity | - | 0.6857 | 68.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8323 | 83.23% |
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 | 98.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.36% | 98.05% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 92.37% | 97.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.16% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.15% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.87% | 94.80% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.82% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.19% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.91% | 97.14% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.19% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.69% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.23% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.23% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.07% | 92.88% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.02% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.51% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.03% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.02% | 97.29% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.77% | 96.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.70% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.23% | 97.21% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 86.57% | 96.33% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.44% | 95.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.43% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.41% | 89.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.81% | 89.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.76% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.60% | 99.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.49% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.29% | 94.73% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.93% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.91% | 92.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.51% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.47% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.31% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.89% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.65% | 96.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.58% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.08% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.69% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.12% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.10% | 96.61% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.75% | 96.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.01% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 6440084 |
| LOTUS | LTS0200880 |
| wikiData | Q105143277 |