(3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
| Internal ID | 9c068e86-cea6-435d-956f-67cd5c0da57e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one |
| SMILES (Canonical) | CC1CCC=C(C(C=CC(C=CC(=O)OC1C)(C)O)O)CO |
| SMILES (Isomeric) | C[C@H]1CC/C=C(/[C@H](/C=C/[C@@](/C=C/C(=O)O[C@@H]1C)(C)O)O)\CO |
| InChI | InChI=1S/C17H26O5/c1-12-5-4-6-14(11-18)15(19)7-9-17(3,21)10-8-16(20)22-13(12)2/h6-10,12-13,15,18-19,21H,4-5,11H2,1-3H3/b9-7+,10-8+,14-6+/t12-,13+,15-,17+/m0/s1 |
| InChI Key | FIUBGCOVROHRBS-LOJAMSFOSA-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 | 1.60 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9221 | 92.21% |
| Caco-2 | + | 0.5067 | 50.67% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7229 | 72.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9075 | 90.75% |
| OATP1B3 inhibitior | + | 0.8719 | 87.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5878 | 58.78% |
| BSEP inhibitior | + | 0.6095 | 60.95% |
| P-glycoprotein inhibitior | - | 0.9006 | 90.06% |
| P-glycoprotein substrate | - | 0.7653 | 76.53% |
| CYP3A4 substrate | + | 0.5931 | 59.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8932 | 89.32% |
| CYP3A4 inhibition | - | 0.6994 | 69.94% |
| CYP2C9 inhibition | - | 0.7387 | 73.87% |
| CYP2C19 inhibition | - | 0.7321 | 73.21% |
| CYP2D6 inhibition | - | 0.9122 | 91.22% |
| CYP1A2 inhibition | - | 0.5680 | 56.80% |
| CYP2C8 inhibition | - | 0.8542 | 85.42% |
| CYP inhibitory promiscuity | - | 0.8365 | 83.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6645 | 66.45% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9907 | 99.07% |
| Skin irritation | - | 0.6280 | 62.80% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5792 | 57.92% |
| skin sensitisation | - | 0.8135 | 81.35% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6572 | 65.72% |
| Acute Oral Toxicity (c) | III | 0.5839 | 58.39% |
| Estrogen receptor binding | - | 0.5210 | 52.10% |
| Androgen receptor binding | - | 0.6424 | 64.24% |
| Thyroid receptor binding | - | 0.6815 | 68.15% |
| Glucocorticoid receptor binding | + | 0.7380 | 73.80% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7464 | 74.64% |
| Honey bee toxicity | - | 0.9185 | 91.85% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 | 96.51% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.21% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.44% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.37% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.90% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.87% | 91.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.74% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.09% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.13% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.29% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.26% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
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 | 10710089 |
| LOTUS | LTS0220013 |
| wikiData | Q104995873 |