(3E,5R,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
| Internal ID | 47df4fc9-51a0-470e-9b6e-a25945f37258 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5R,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one |
| SMILES (Canonical) | CC1C(CCC=C(C(C=CC(C=CC(=O)O1)(C)O)O)C)(C)O |
| SMILES (Isomeric) | C[C@@H]1[C@](CC/C=C(/[C@H](/C=C/[C@@](/C=C/C(=O)O1)(C)O)O)\C)(C)O |
| InChI | InChI=1S/C17H26O5/c1-12-6-5-9-17(4,21)13(2)22-15(19)8-11-16(3,20)10-7-14(12)18/h6-8,10-11,13-14,18,20-21H,5,9H2,1-4H3/b10-7+,11-8+,12-6+/t13-,14+,16-,17-/m1/s1 |
| InChI Key | FNBLYHJEMUSVQV-KKEWLZCKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O5 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9653 | 96.53% |
| Caco-2 | + | 0.6112 | 61.12% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5755 | 57.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9058 | 90.58% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.4618 | 46.18% |
| P-glycoprotein inhibitior | - | 0.9017 | 90.17% |
| P-glycoprotein substrate | - | 0.7929 | 79.29% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.8556 | 85.56% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.8132 | 81.32% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.6478 | 64.78% |
| CYP2C8 inhibition | - | 0.8859 | 88.59% |
| CYP inhibitory promiscuity | - | 0.9466 | 94.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.5826 | 58.26% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9703 | 97.03% |
| Skin irritation | + | 0.5892 | 58.92% |
| Skin corrosion | - | 0.8635 | 86.35% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5899 | 58.99% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6732 | 67.32% |
| skin sensitisation | - | 0.6277 | 62.77% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5570 | 55.70% |
| Acute Oral Toxicity (c) | III | 0.6165 | 61.65% |
| Estrogen receptor binding | + | 0.6504 | 65.04% |
| Androgen receptor binding | - | 0.7288 | 72.88% |
| Thyroid receptor binding | - | 0.5741 | 57.41% |
| Glucocorticoid receptor binding | + | 0.6390 | 63.90% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | - | 0.5112 | 51.12% |
| Honey bee toxicity | - | 0.9152 | 91.52% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7838 | 78.38% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.12% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.03% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.69% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.60% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.99% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.30% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.01% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.22% | 94.75% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.95% | 86.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.83% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.28% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.43% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186291 |
| LOTUS | LTS0242724 |
| wikiData | Q104998200 |