(3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
| Internal ID | ad188ebf-259e-4d47-abba-da1134a4ab8b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione |
| SMILES (Canonical) | CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)O)C)C)(C)O |
| SMILES (Isomeric) | CC[C@@H]1[C@](/C=C\C(=O)[C@@H](C[C@@H]([C@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)(C)O |
| InChI | InChI=1S/C20H32O6/c1-7-16-20(6,25)9-8-15(21)11(2)10-12(3)17(22)13(4)18(23)14(5)19(24)26-16/h8-9,11-14,16-17,22,25H,7,10H2,1-6H3/b9-8-/t11-,12+,13+,14-,16-,17-,20-/m1/s1 |
| InChI Key | LGZPXBXIIGFHEV-ASHIMXRXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O6 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9721 | 97.21% |
| Caco-2 | - | 0.5599 | 55.99% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5664 | 56.64% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8996 | 89.96% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9114 | 91.14% |
| P-glycoprotein inhibitior | - | 0.7242 | 72.42% |
| P-glycoprotein substrate | - | 0.6174 | 61.74% |
| CYP3A4 substrate | + | 0.6196 | 61.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8932 | 89.32% |
| CYP3A4 inhibition | - | 0.7256 | 72.56% |
| CYP2C9 inhibition | - | 0.9208 | 92.08% |
| CYP2C19 inhibition | - | 0.8845 | 88.45% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.8397 | 83.97% |
| CYP2C8 inhibition | - | 0.8486 | 84.86% |
| CYP inhibitory promiscuity | - | 0.9680 | 96.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5872 | 58.72% |
| Eye corrosion | - | 0.9661 | 96.61% |
| Eye irritation | - | 0.9457 | 94.57% |
| Skin irritation | - | 0.5989 | 59.89% |
| Skin corrosion | - | 0.8572 | 85.72% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4623 | 46.23% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6660 | 66.60% |
| skin sensitisation | - | 0.6501 | 65.01% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5064 | 50.64% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6886 | 68.86% |
| Acute Oral Toxicity (c) | III | 0.5915 | 59.15% |
| Estrogen receptor binding | + | 0.8138 | 81.38% |
| Androgen receptor binding | + | 0.6838 | 68.38% |
| Thyroid receptor binding | + | 0.6129 | 61.29% |
| Glucocorticoid receptor binding | + | 0.6737 | 67.37% |
| Aromatase binding | - | 0.6313 | 63.13% |
| PPAR gamma | + | 0.6574 | 65.74% |
| Honey bee toxicity | - | 0.8427 | 84.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9099 | 90.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.35% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.01% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.00% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.43% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.99% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.75% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.62% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.04% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.40% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.64% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.27% | 95.71% |
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 | 163045265 |
| LOTUS | LTS0062554 |
| wikiData | Q105151651 |