(E,5R)-5-[(1S,5S,6E,9Z,13S,15S)-10-chloro-5-hydroxy-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid
| Internal ID | 0da2abb5-c510-4664-946c-90f3cf1cd8ac |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (E,5R)-5-[(1S,5S,6E,9Z,13S,15S)-10-chloro-5-hydroxy-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29ClO7/c1-12(9-19(25)26)8-17(24)21-18-10-15(28-21)7-6-14(22)5-3-4-13(2)16(23)11-20(27)29-18/h4-5,8,15-18,21,23-24H,3,6-7,9-11H2,1-2H3,(H,25,26)/b12-8+,13-4+,14-5-/t15-,16-,17+,18-,21-/m0/s1 |
| InChI Key | YRWQFUVUGRHGTJ-RKKMKSDGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H29ClO7 |
| Molecular Weight | 428.90 g/mol |
| Exact Mass | 428.1601810 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (E,5R)-5-[(1S,5S,6E,9Z,13S,15S)-10-chloro-5-hydroxy-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e7edf520-84e8-11ee-a201-97ddba2c9fd1.jpg "2D Structure of (E,5R)-5-[(1S,5S,6E,9Z,13S,15S)-10-chloro-5-hydroxy-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.7321 | 73.21% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6729 | 67.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8585 | 85.85% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5177 | 51.77% |
| P-glycoprotein inhibitior | - | 0.5290 | 52.90% |
| P-glycoprotein substrate | + | 0.5275 | 52.75% |
| CYP3A4 substrate | + | 0.6572 | 65.72% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.7984 | 79.84% |
| CYP2C9 inhibition | - | 0.8439 | 84.39% |
| CYP2C19 inhibition | - | 0.8382 | 83.82% |
| CYP2D6 inhibition | - | 0.8810 | 88.10% |
| CYP1A2 inhibition | - | 0.7331 | 73.31% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9166 | 91.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8501 | 85.01% |
| Carcinogenicity (trinary) | Danger | 0.5501 | 55.01% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9392 | 93.92% |
| Skin irritation | - | 0.6062 | 60.62% |
| Skin corrosion | - | 0.9042 | 90.42% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5362 | 53.62% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7382 | 73.82% |
| Acute Oral Toxicity (c) | III | 0.4306 | 43.06% |
| Estrogen receptor binding | + | 0.7530 | 75.30% |
| Androgen receptor binding | - | 0.6701 | 67.01% |
| Thyroid receptor binding | + | 0.5140 | 51.40% |
| Glucocorticoid receptor binding | + | 0.7349 | 73.49% |
| Aromatase binding | - | 0.5714 | 57.14% |
| PPAR gamma | + | 0.7252 | 72.52% |
| Honey bee toxicity | - | 0.8349 | 83.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 96.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.47% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.26% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.47% | 96.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.34% | 85.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.19% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.13% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.21% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.49% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.11% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.20% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.59% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.20% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.54% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.34% | 97.09% |
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 | 100936923 |
| LOTUS | LTS0176842 |
| wikiData | Q105353187 |