9-epi-sacrolide A
| Internal ID | a5e118f5-bafb-4eb6-9500-72dbfacc4214 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (10S,11E,14R)-10-hydroxy-14-[(Z)-pent-2-enyl]-1-oxacyclotetradec-11-ene-2,13-dione |
| SMILES (Canonical) | CCC=CCC1C(=O)C=CC(CCCCCCCC(=O)O1)O |
| SMILES (Isomeric) | CC/C=C\C[C@@H]1C(=O)/C=C/[C@H](CCCCCCCC(=O)O1)O |
| InChI | InChI=1S/C18H28O4/c1-2-3-7-11-17-16(20)14-13-15(19)10-8-5-4-6-9-12-18(21)22-17/h3,7,13-15,17,19H,2,4-6,8-12H2,1H3/b7-3-,14-13+/t15-,17+/m0/s1 |
| InChI Key | UYLKXNMQPMQPNW-JAYJKSFCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H28O4 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (10S,11E,14R)-10-hydroxy-14-[(Z)-pent-2-enyl]-1-oxacyclotetradec-11-ene-2,13-dione |
| (10S,11E,14R)-10-hydroxy-14-((Z)-pent-2-enyl)-1-oxacyclotetradec-11-ene-2,13-dione |
| RefChem:107880 |
| J3.642.033B |
| (10S,14R,E)-10-hydroxy-14-((Z)-pent-2-en-1-yl)oxacyclotetradec-11-ene-2,13-dione |
| CHEBI:226104 |
| DTXSID201047334 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9381 | 93.81% |
| Caco-2 | - | 0.5279 | 52.79% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7891 | 78.91% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8435 | 84.35% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6030 | 60.30% |
| P-glycoprotein inhibitior | - | 0.8558 | 85.58% |
| P-glycoprotein substrate | - | 0.7948 | 79.48% |
| CYP3A4 substrate | + | 0.5582 | 55.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.8317 | 83.17% |
| CYP2C9 inhibition | - | 0.9365 | 93.65% |
| CYP2C19 inhibition | - | 0.8499 | 84.99% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.8847 | 88.47% |
| CYP2C8 inhibition | - | 0.8597 | 85.97% |
| CYP inhibitory promiscuity | - | 0.9754 | 97.54% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6857 | 68.57% |
| Eye corrosion | - | 0.9501 | 95.01% |
| Eye irritation | - | 0.8761 | 87.61% |
| Skin irritation | - | 0.5516 | 55.16% |
| Skin corrosion | - | 0.8965 | 89.65% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6837 | 68.37% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.7788 | 77.88% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6145 | 61.45% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8566 | 85.66% |
| Acute Oral Toxicity (c) | III | 0.6124 | 61.24% |
| Estrogen receptor binding | - | 0.6388 | 63.88% |
| Androgen receptor binding | - | 0.7542 | 75.42% |
| Thyroid receptor binding | - | 0.6500 | 65.00% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7093 | 70.93% |
| PPAR gamma | + | 0.5582 | 55.82% |
| Honey bee toxicity | - | 0.9448 | 94.48% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8485 | 84.85% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.64% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.77% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.21% | 97.09% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 85.17% | 99.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.10% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.10% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.01% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.14% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.62% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132571557 |
| LOTUS | LTS0044584 |
| wikiData | Q104246483 |