4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
| Internal ID | 36da4778-6e11-4552-9b5f-0a03e68d3340 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H41NO6/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)34-22(12-11-16)18(3)13-21-15-33-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3 |
| InChI Key | QJBTYCVYJKZKMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41NO6 |
| Molecular Weight | 475.60 g/mol |
| Exact Mass | 475.29338803 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a3547fe0-821d-11ee-8769-a599a4e0a072.jpg "2D Structure of 4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9668 | 96.68% |
| Caco-2 | - | 0.6785 | 67.85% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4752 | 47.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8556 | 85.56% |
| OATP1B3 inhibitior | + | 0.8995 | 89.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.9849 | 98.49% |
| P-glycoprotein inhibitior | + | 0.7023 | 70.23% |
| P-glycoprotein substrate | - | 0.5958 | 59.58% |
| CYP3A4 substrate | + | 0.6718 | 67.18% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.7763 | 77.63% |
| CYP2C9 inhibition | - | 0.8063 | 80.63% |
| CYP2C19 inhibition | - | 0.7861 | 78.61% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.7230 | 72.30% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8653 | 86.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5383 | 53.83% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9550 | 95.50% |
| Skin irritation | - | 0.7024 | 70.24% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8002 | 80.02% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6342 | 63.42% |
| skin sensitisation | - | 0.8005 | 80.05% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5837 | 58.37% |
| Acute Oral Toxicity (c) | III | 0.4753 | 47.53% |
| Estrogen receptor binding | + | 0.6471 | 64.71% |
| Androgen receptor binding | + | 0.6124 | 61.24% |
| Thyroid receptor binding | + | 0.5269 | 52.69% |
| Glucocorticoid receptor binding | + | 0.7091 | 70.91% |
| Aromatase binding | + | 0.6757 | 67.57% |
| PPAR gamma | + | 0.6330 | 63.30% |
| Honey bee toxicity | - | 0.7904 | 79.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9440 | 94.40% |
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 | 95.22% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.83% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.22% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.05% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.60% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.71% | 96.39% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.63% | 86.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.16% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.14% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.36% | 90.71% |
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 | 77490186 |
| LOTUS | LTS0049580 |
| wikiData | Q104195877 |