(1R,2S,3R,4R,8R,9R,11R)-11-hydroxy-4-methyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
| Internal ID | 93ea3db5-c15d-45b1-b003-b014f1b5777c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (1R,2S,3R,4R,8R,9R,11R)-11-hydroxy-4-methyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O7/c1-10-8-18-6-7-19(10,27)9-11(18)20(16(25)26)5-3-4-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18-,19-,20-/m1/s1 |
| InChI Key | VZAKLOCPMQSLLW-XVKZSJLVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3R,4R,8R,9R,11R)-11-hydroxy-4-methyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/82d41620-8533-11ee-a4f5-47def48224e4.jpg "2D Structure of (1R,2S,3R,4R,8R,9R,11R)-11-hydroxy-4-methyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.5458 | 54.58% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8324 | 83.24% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | - | 0.2823 | 28.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5069 | 50.69% |
| BSEP inhibitior | - | 0.8900 | 89.00% |
| P-glycoprotein inhibitior | - | 0.8747 | 87.47% |
| P-glycoprotein substrate | - | 0.7778 | 77.78% |
| CYP3A4 substrate | + | 0.5847 | 58.47% |
| CYP2C9 substrate | - | 0.5999 | 59.99% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.8836 | 88.36% |
| CYP2C9 inhibition | - | 0.9599 | 95.99% |
| CYP2C19 inhibition | - | 0.9553 | 95.53% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.8770 | 87.70% |
| CYP2C8 inhibition | - | 0.7911 | 79.11% |
| CYP inhibitory promiscuity | - | 0.9646 | 96.46% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5743 | 57.43% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.7934 | 79.34% |
| Skin irritation | + | 0.6617 | 66.17% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6717 | 67.17% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.6807 | 68.07% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5753 | 57.53% |
| Acute Oral Toxicity (c) | III | 0.6041 | 60.41% |
| Estrogen receptor binding | + | 0.7708 | 77.08% |
| Androgen receptor binding | + | 0.5640 | 56.40% |
| Thyroid receptor binding | + | 0.5556 | 55.56% |
| Glucocorticoid receptor binding | + | 0.6850 | 68.50% |
| Aromatase binding | - | 0.5088 | 50.88% |
| PPAR gamma | - | 0.5112 | 51.12% |
| Honey bee toxicity | - | 0.9241 | 92.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.55% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.15% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.84% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.73% | 96.38% |
| PubChem | 163048683 |
| LOTUS | LTS0140727 |
| wikiData | Q105299585 |