3-[11-Hydroxy-5-(2-hydroxypropan-2-yl)-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-6-tricyclo[7.3.1.02,7]tridecanyl]propanoic acid
| Internal ID | dc94220f-9e39-49ce-950e-e92f60d463e6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | 3-[11-hydroxy-5-(2-hydroxypropan-2-yl)-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-6-tricyclo[7.3.1.02,7]tridecanyl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O8/c1-14-23(5)13-16-22(4,11-10-17(27)28)15(21(2,3)32)9-12-24(16,6)26(14,20(31)34-8)19(30)25(7,33)18(23)29/h15-16,32-33H,1,9-13H2,2-8H3,(H,27,28) |
| InChI Key | OXTAPHAXPXBFQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O8 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[11-Hydroxy-5-(2-hydroxypropan-2-yl)-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-6-tricyclo[7.3.1.02,7]tridecanyl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/75acc230-85fc-11ee-af43-1fa4f31e3ccf.jpg "2D Structure of 3-[11-Hydroxy-5-(2-hydroxypropan-2-yl)-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-6-tricyclo[7.3.1.02,7]tridecanyl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.5452 | 54.52% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8052 | 80.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8652 | 86.52% |
| OATP1B3 inhibitior | - | 0.3640 | 36.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6678 | 66.78% |
| P-glycoprotein inhibitior | - | 0.5593 | 55.93% |
| P-glycoprotein substrate | - | 0.5342 | 53.42% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| CYP2C9 substrate | - | 0.6153 | 61.53% |
| CYP2D6 substrate | - | 0.8842 | 88.42% |
| CYP3A4 inhibition | - | 0.5803 | 58.03% |
| CYP2C9 inhibition | - | 0.7501 | 75.01% |
| CYP2C19 inhibition | - | 0.7219 | 72.19% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.8251 | 82.51% |
| CYP2C8 inhibition | + | 0.5834 | 58.34% |
| CYP inhibitory promiscuity | - | 0.9400 | 94.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.7145 | 71.45% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8375 | 83.75% |
| Skin irritation | + | 0.5158 | 51.58% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6453 | 64.53% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5248 | 52.48% |
| skin sensitisation | - | 0.7449 | 74.49% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7715 | 77.15% |
| Acute Oral Toxicity (c) | I | 0.4872 | 48.72% |
| Estrogen receptor binding | + | 0.5841 | 58.41% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.5884 | 58.84% |
| Glucocorticoid receptor binding | + | 0.6544 | 65.44% |
| Aromatase binding | + | 0.7614 | 76.14% |
| PPAR gamma | + | 0.6046 | 60.46% |
| Honey bee toxicity | - | 0.7589 | 75.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.32% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.83% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.35% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.69% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.62% | 85.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.23% | 94.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.60% | 82.69% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.47% | 94.23% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.32% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.18% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.70% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.65% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.42% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.06% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 81.99% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.89% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.66% | 95.56% |
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 | 163026310 |
| LOTUS | LTS0098294 |
| wikiData | Q105202921 |