(4R,6Z,10Z)-8,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
| Internal ID | 42e61aa4-29d9-4ef2-a99d-22d1734ce615 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R,6Z,10Z)-8,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione |
| SMILES (Canonical) | CC1CC=CC(CC=CC(=O)CC2=C(C(=CC=C2)O)C(=O)O1)O |
| SMILES (Isomeric) | C[C@@H]1C/C=C\C(C/C=C\C(=O)CC2=C(C(=CC=C2)O)C(=O)O1)O |
| InChI | InChI=1S/C18H20O5/c1-12-5-2-7-14(19)8-4-9-15(20)11-13-6-3-10-16(21)17(13)18(22)23-12/h2-4,6-7,9-10,12,14,19,21H,5,8,11H2,1H3/b7-2-,9-4-/t12-,14?/m1/s1 |
| InChI Key | NIMIQOAJWDUION-UUROVUKPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O5 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4R,6Z,10Z)-8,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b1eb4540-8638-11ee-a03d-310208df6516.jpg "2D Structure of (4R,6Z,10Z)-8,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | - | 0.6627 | 66.27% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6724 | 67.24% |
| OATP2B1 inhibitior | - | 0.7263 | 72.63% |
| OATP1B1 inhibitior | + | 0.9179 | 91.79% |
| OATP1B3 inhibitior | + | 0.9779 | 97.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6084 | 60.84% |
| P-glycoprotein inhibitior | - | 0.8396 | 83.96% |
| P-glycoprotein substrate | - | 0.7626 | 76.26% |
| CYP3A4 substrate | + | 0.5636 | 56.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.7643 | 76.43% |
| CYP2C9 inhibition | - | 0.7796 | 77.96% |
| CYP2C19 inhibition | - | 0.8761 | 87.61% |
| CYP2D6 inhibition | - | 0.9022 | 90.22% |
| CYP1A2 inhibition | - | 0.7381 | 73.81% |
| CYP2C8 inhibition | - | 0.9074 | 90.74% |
| CYP inhibitory promiscuity | - | 0.9552 | 95.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.5690 | 56.90% |
| Eye corrosion | - | 0.9619 | 96.19% |
| Eye irritation | - | 0.7413 | 74.13% |
| Skin irritation | - | 0.5524 | 55.24% |
| Skin corrosion | - | 0.9063 | 90.63% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5662 | 56.62% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.7293 | 72.93% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5685 | 56.85% |
| Acute Oral Toxicity (c) | I | 0.4125 | 41.25% |
| Estrogen receptor binding | + | 0.6434 | 64.34% |
| Androgen receptor binding | + | 0.6246 | 62.46% |
| Thyroid receptor binding | - | 0.7095 | 70.95% |
| Glucocorticoid receptor binding | + | 0.7767 | 77.67% |
| Aromatase binding | + | 0.6000 | 60.00% |
| PPAR gamma | + | 0.5215 | 52.15% |
| Honey bee toxicity | - | 0.9353 | 93.53% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9650 | 96.50% |
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 | 94.59% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.42% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.35% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.38% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.13% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.64% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.24% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.17% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.57% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.60% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.48% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.03% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.70% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.23% | 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 | 139588354 |
| LOTUS | LTS0194151 |
| wikiData | Q105179885 |