[(2S,4R,8S,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2,3-dihydroxy-2-methylpropanoate
| Internal ID | f74c0593-e74b-4e68-87ab-616156f1019a |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | [(2S,4R,8S,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2,3-dihydroxy-2-methylpropanoate |
| SMILES (Canonical) | CC1CC2C(C(CC3(C(=O)C=C1O3)C)OC(=O)C(C)(CO)O)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C[C@H]1C[C@@H]2[C@@H]([C@H](C[C@@]3(C(=O)C=C1O3)C)OC(=O)C(C)(CO)O)C(=C)C(=O)O2 |
| InChI | InChI=1S/C19H24O8/c1-9-5-12-15(10(2)16(22)25-12)13(26-17(23)18(3,24)8-20)7-19(4)14(21)6-11(9)27-19/h6,9,12-13,15,20,24H,2,5,7-8H2,1,3-4H3/t9-,12+,13-,15-,18?,19+/m0/s1 |
| InChI Key | YPLCCQMLBSLPHF-LVXGHRJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O8 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2S,4R,8S,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2,3-dihydroxy-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ff9de240-8648-11ee-a0f5-b39d050021f2.jpg "2D Structure of [(2S,4R,8S,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2,3-dihydroxy-2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9508 | 95.08% |
| Caco-2 | - | 0.6045 | 60.45% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7078 | 70.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8200 | 82.00% |
| OATP1B3 inhibitior | + | 0.8966 | 89.66% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7570 | 75.70% |
| P-glycoprotein inhibitior | - | 0.5357 | 53.57% |
| P-glycoprotein substrate | + | 0.5074 | 50.74% |
| CYP3A4 substrate | + | 0.6754 | 67.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8968 | 89.68% |
| CYP3A4 inhibition | - | 0.6592 | 65.92% |
| CYP2C9 inhibition | - | 0.8340 | 83.40% |
| CYP2C19 inhibition | - | 0.8665 | 86.65% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.8145 | 81.45% |
| CYP2C8 inhibition | + | 0.4825 | 48.25% |
| CYP inhibitory promiscuity | - | 0.9572 | 95.72% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4649 | 46.49% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9175 | 91.75% |
| Skin irritation | - | 0.6184 | 61.84% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4823 | 48.23% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6426 | 64.26% |
| skin sensitisation | - | 0.7979 | 79.79% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6640 | 66.40% |
| Acute Oral Toxicity (c) | III | 0.5311 | 53.11% |
| Estrogen receptor binding | + | 0.9084 | 90.84% |
| Androgen receptor binding | + | 0.7035 | 70.35% |
| Thyroid receptor binding | + | 0.7567 | 75.67% |
| Glucocorticoid receptor binding | + | 0.7524 | 75.24% |
| Aromatase binding | + | 0.6198 | 61.98% |
| PPAR gamma | + | 0.7103 | 71.03% |
| Honey bee toxicity | - | 0.7891 | 78.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9087 | 90.87% |
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 | 99.17% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.69% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.98% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.10% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.09% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.58% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.92% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.74% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.71% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.68% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.28% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.17% | 92.94% |
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 | 14314491 |
| LOTUS | LTS0147287 |
| wikiData | Q105351731 |