[5,6-Dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
| Internal ID | 843c57b6-7f99-48d4-b7c1-d0463e00da85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives |
| IUPAC Name | [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate |
| SMILES (Canonical) | CC1=CC(=O)CC(C1(C=CC(=CC(=O)OC2C(C(C=C(C2=O)CO)O)O)C)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC(C1(C=CC(=CC(=O)OC2C(C(C=C(C2=O)CO)O)O)C)O)(C)C |
| InChI | InChI=1S/C22H28O8/c1-12(5-6-22(29)13(2)8-15(24)10-21(22,3)4)7-17(26)30-20-18(27)14(11-23)9-16(25)19(20)28/h5-9,16,19-20,23,25,28-29H,10-11H2,1-4H3 |
| InChI Key | DMBDZHVALRXOEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O8 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [5,6-Dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/9e0d0f90-849a-11ee-aa6b-9b222c449d92.jpg "2D Structure of [5,6-Dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9048 | 90.48% |
| Caco-2 | - | 0.8364 | 83.64% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9018 | 90.18% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.8842 | 88.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5765 | 57.65% |
| P-glycoprotein inhibitior | - | 0.6817 | 68.17% |
| P-glycoprotein substrate | - | 0.5615 | 56.15% |
| CYP3A4 substrate | + | 0.7066 | 70.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9019 | 90.19% |
| CYP3A4 inhibition | - | 0.8202 | 82.02% |
| CYP2C9 inhibition | - | 0.7323 | 73.23% |
| CYP2C19 inhibition | - | 0.8407 | 84.07% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.7817 | 78.17% |
| CYP2C8 inhibition | - | 0.6368 | 63.68% |
| CYP inhibitory promiscuity | - | 0.8438 | 84.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9266 | 92.66% |
| Carcinogenicity (trinary) | Non-required | 0.6245 | 62.45% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.8090 | 80.90% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6377 | 63.77% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6490 | 64.90% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7115 | 71.15% |
| Acute Oral Toxicity (c) | III | 0.6137 | 61.37% |
| Estrogen receptor binding | + | 0.7478 | 74.78% |
| Androgen receptor binding | + | 0.6036 | 60.36% |
| Thyroid receptor binding | + | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | + | 0.7168 | 71.68% |
| Aromatase binding | + | 0.5976 | 59.76% |
| PPAR gamma | + | 0.6652 | 66.52% |
| Honey bee toxicity | - | 0.7040 | 70.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 | 96.75% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.31% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.44% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.19% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.05% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.66% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.41% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.33% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.62% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.58% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.43% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.97% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.92% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.51% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163047921 |
| LOTUS | LTS0266889 |
| wikiData | Q103818506 |