13S-hydroxy-8R,16R-dimethyl-1,9-dioxacyclohexadeca-3E,11E-diene-2,5,10-trione
| Internal ID | 99e1face-3064-493f-9f27-7170877b6526 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3Z,8R,11Z,13S,16R)-13-hydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione |
| SMILES (Canonical) | CC1CCC(C=CC(=O)OC(CCC(=O)C=CC(=O)O1)C)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H](/C=C\C(=O)O[C@@H](CCC(=O)/C=C\C(=O)O1)C)O |
| InChI | InChI=1S/C16H22O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-13,17H,3-6H2,1-2H3/b9-7-,10-8-/t11-,12-,13+/m1/s1 |
| InChI Key | BKJDRLKIIICLOD-DLGFTTGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O6 |
| Molecular Weight | 310.34 g/mol |
| Exact Mass | 310.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (3Z,8R,11Z,13S,16R)-13-hydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione |
| RefChem:67800 |
| 13S-hydroxy-8R,16R-dimethyl-1,9-dioxacyclohexadeca-3E,11E-diene-2,5,10-trione |
| CHEBI:207579 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | - | 0.6769 | 67.69% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7501 | 75.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9227 | 92.27% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6928 | 69.28% |
| P-glycoprotein inhibitior | - | 0.6530 | 65.30% |
| P-glycoprotein substrate | - | 0.9214 | 92.14% |
| CYP3A4 substrate | - | 0.5098 | 50.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.9032 | 90.32% |
| CYP2C9 inhibition | - | 0.9663 | 96.63% |
| CYP2C19 inhibition | - | 0.9636 | 96.36% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.9054 | 90.54% |
| CYP2C8 inhibition | - | 0.9762 | 97.62% |
| CYP inhibitory promiscuity | - | 0.9962 | 99.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8143 | 81.43% |
| Carcinogenicity (trinary) | Non-required | 0.7063 | 70.63% |
| Eye corrosion | - | 0.7860 | 78.60% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | + | 0.5099 | 50.99% |
| Skin corrosion | - | 0.6953 | 69.53% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6878 | 68.78% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8090 | 80.90% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6701 | 67.01% |
| Acute Oral Toxicity (c) | III | 0.6858 | 68.58% |
| Estrogen receptor binding | + | 0.6271 | 62.71% |
| Androgen receptor binding | - | 0.8274 | 82.74% |
| Thyroid receptor binding | - | 0.6277 | 62.77% |
| Glucocorticoid receptor binding | + | 0.6478 | 64.78% |
| Aromatase binding | + | 0.5964 | 59.64% |
| PPAR gamma | - | 0.7740 | 77.40% |
| Honey bee toxicity | - | 0.9498 | 94.98% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4007 | 40.07% |
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 | 93.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.57% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.35% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.19% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.90% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.87% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.52% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.21% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.98% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.88% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586869 |
| LOTUS | LTS0051023 |
| wikiData | Q77516435 |