(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
| Internal ID | 34b6b99a-9426-4888-a533-dbca4e2a51d9 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones |
| IUPAC Name | (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione |
| SMILES (Canonical) | CC1CC=CC(=O)C(C(CC=CC2=C(C(=CC(=C2OC)OC)O)C(=O)O1)O)O |
| SMILES (Isomeric) | C[C@H]1C/C=C\C(=O)[C@H]([C@H](C/C=C/C2=C(C(=CC(=C2OC)OC)O)C(=O)O1)O)O |
| InChI | InChI=1S/C20H24O8/c1-11-6-4-8-13(21)18(24)14(22)9-5-7-12-17(20(25)28-11)15(23)10-16(26-2)19(12)27-3/h4-5,7-8,10-11,14,18,22-24H,6,9H2,1-3H3/b7-5+,8-4-/t11-,14-,18+/m0/s1 |
| InChI Key | WLZACFNYSRUSIX-ALVJBBJGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24O8 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6c29c690-85d8-11ee-a042-832aa0ac3a30.jpg "2D Structure of (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9621 | 96.21% |
| Caco-2 | - | 0.5221 | 52.21% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4694 | 46.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8959 | 89.59% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7529 | 75.29% |
| P-glycoprotein inhibitior | - | 0.4805 | 48.05% |
| P-glycoprotein substrate | - | 0.8603 | 86.03% |
| CYP3A4 substrate | + | 0.6259 | 62.59% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8578 | 85.78% |
| CYP3A4 inhibition | - | 0.8216 | 82.16% |
| CYP2C9 inhibition | - | 0.9716 | 97.16% |
| CYP2C19 inhibition | - | 0.9567 | 95.67% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.7471 | 74.71% |
| CYP2C8 inhibition | - | 0.7369 | 73.69% |
| CYP inhibitory promiscuity | - | 0.9833 | 98.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.8674 | 86.74% |
| Skin irritation | - | 0.7362 | 73.62% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4758 | 47.58% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7748 | 77.48% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6848 | 68.48% |
| Acute Oral Toxicity (c) | III | 0.3773 | 37.73% |
| Estrogen receptor binding | + | 0.7862 | 78.62% |
| Androgen receptor binding | + | 0.5412 | 54.12% |
| Thyroid receptor binding | - | 0.6237 | 62.37% |
| Glucocorticoid receptor binding | + | 0.7948 | 79.48% |
| Aromatase binding | - | 0.5299 | 52.99% |
| PPAR gamma | + | 0.5976 | 59.76% |
| Honey bee toxicity | - | 0.8668 | 86.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5351 | 53.51% |
| Fish aquatic toxicity | + | 0.9461 | 94.61% |
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 | 97.44% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.11% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.98% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.26% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.84% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.86% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.87% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.57% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.49% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.52% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.52% | 96.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.63% | 82.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.42% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.14% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.58% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.47% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.29% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.87% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.62% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.41% | 97.21% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.56% | 82.38% |
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 | 59101574 |
| LOTUS | LTS0212116 |
| wikiData | Q105308365 |