(2-methylidene-3-oxobutyl) (E,5R)-5-[(1R,5R,6E,9Z,13R,15R)-5-acetyloxy-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoate
| Internal ID | ec77f064-42fc-43aa-834a-68d58a63fd54 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (2-methylidene-3-oxobutyl) (E,5R)-5-[(1R,5R,6E,9Z,13R,15R)-5-acetyloxy-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37ClO9/c1-16(12-26(33)35-15-18(3)19(4)30)11-23(32)28-25-13-22(37-28)10-9-21(29)8-6-7-17(2)24(36-20(5)31)14-27(34)38-25/h7-8,11,22-25,28,32H,3,6,9-10,12-15H2,1-2,4-5H3/b16-11+,17-7+,21-8-/t22-,23-,24-,25-,28-/m1/s1 |
| InChI Key | BJBNPXLMBSHSQN-VUEPVXMWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H37ClO9 |
| Molecular Weight | 553.00 g/mol |
| Exact Mass | 552.2126104 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2-methylidene-3-oxobutyl) (E,5R)-5-[(1R,5R,6E,9Z,13R,15R)-5-acetyloxy-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f8d8ab00-8597-11ee-bb08-f9e230e01736.jpg "2D Structure of (2-methylidene-3-oxobutyl) (E,5R)-5-[(1R,5R,6E,9Z,13R,15R)-5-acetyloxy-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | - | 0.7860 | 78.60% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7199 | 71.99% |
| OATP2B1 inhibitior | - | 0.7235 | 72.35% |
| OATP1B1 inhibitior | + | 0.8380 | 83.80% |
| OATP1B3 inhibitior | + | 0.8341 | 83.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8775 | 87.75% |
| P-glycoprotein inhibitior | + | 0.8425 | 84.25% |
| P-glycoprotein substrate | + | 0.6731 | 67.31% |
| CYP3A4 substrate | + | 0.7031 | 70.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.7152 | 71.52% |
| CYP2C9 inhibition | - | 0.7737 | 77.37% |
| CYP2C19 inhibition | - | 0.7673 | 76.73% |
| CYP2D6 inhibition | - | 0.8793 | 87.93% |
| CYP1A2 inhibition | - | 0.5626 | 56.26% |
| CYP2C8 inhibition | + | 0.7226 | 72.26% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8482 | 84.82% |
| Carcinogenicity (trinary) | Non-required | 0.4771 | 47.71% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9311 | 93.11% |
| Skin irritation | - | 0.5653 | 56.53% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6674 | 66.74% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8655 | 86.55% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.8336 | 83.36% |
| Acute Oral Toxicity (c) | III | 0.5916 | 59.16% |
| Estrogen receptor binding | + | 0.7940 | 79.40% |
| Androgen receptor binding | - | 0.5068 | 50.68% |
| Thyroid receptor binding | - | 0.5375 | 53.75% |
| Glucocorticoid receptor binding | + | 0.8330 | 83.30% |
| Aromatase binding | + | 0.6336 | 63.36% |
| PPAR gamma | + | 0.6869 | 68.69% |
| Honey bee toxicity | - | 0.6708 | 67.08% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 98.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.39% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.72% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.19% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.18% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.96% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.10% | 85.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.25% | 85.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.66% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.59% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.01% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.88% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.67% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.76% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.60% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.01% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.68% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.00% | 97.21% |
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 | 100936918 |
| LOTUS | LTS0114370 |
| wikiData | Q104936955 |