12-(Hydroxymethyl)-4,8-dimethyltetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic acid
| Internal ID | 38b78ed2-bcec-465b-8b94-51fcab5e891e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 12-(hydroxymethyl)-4,8-dimethyltetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1C(C34C2CC(CC3)C(C4)CO)C(=O)O)(C)C(=O)O |
| SMILES (Isomeric) | CC12CCCC(C1C(C34C2CC(CC3)C(C4)CO)C(=O)O)(C)C(=O)O |
| InChI | InChI=1S/C20H30O5/c1-18-5-3-6-19(2,17(24)25)15(18)14(16(22)23)20-7-4-11(8-13(18)20)12(9-20)10-21/h11-15,21H,3-10H2,1-2H3,(H,22,23)(H,24,25) |
| InChI Key | TXELHOYJNPPLEM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 12-(Hydroxymethyl)-4,8-dimethyltetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/12-hydroxymethyl-48-dimethyltetracyclo922019038pentadecane-24-dicarboxylic-acid.jpg "2D Structure of 12-(Hydroxymethyl)-4,8-dimethyltetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9717 | 97.17% |
| Caco-2 | + | 0.5462 | 54.62% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7321 | 73.21% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8325 | 83.25% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6531 | 65.31% |
| BSEP inhibitior | - | 0.8295 | 82.95% |
| P-glycoprotein inhibitior | - | 0.8524 | 85.24% |
| P-glycoprotein substrate | - | 0.6976 | 69.76% |
| CYP3A4 substrate | + | 0.6147 | 61.47% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8558 | 85.58% |
| CYP3A4 inhibition | - | 0.8069 | 80.69% |
| CYP2C9 inhibition | - | 0.8009 | 80.09% |
| CYP2C19 inhibition | - | 0.9210 | 92.10% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8207 | 82.07% |
| CYP2C8 inhibition | - | 0.7070 | 70.70% |
| CYP inhibitory promiscuity | - | 0.9094 | 90.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7011 | 70.11% |
| Eye corrosion | - | 0.9713 | 97.13% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.8731 | 87.31% |
| Skin corrosion | - | 0.9853 | 98.53% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6117 | 61.17% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5675 | 56.75% |
| skin sensitisation | - | 0.8185 | 81.85% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4586 | 45.86% |
| Acute Oral Toxicity (c) | III | 0.7262 | 72.62% |
| Estrogen receptor binding | + | 0.8401 | 84.01% |
| Androgen receptor binding | + | 0.6381 | 63.81% |
| Thyroid receptor binding | + | 0.5985 | 59.85% |
| Glucocorticoid receptor binding | + | 0.7653 | 76.53% |
| Aromatase binding | + | 0.6504 | 65.04% |
| PPAR gamma | - | 0.6773 | 67.73% |
| Honey bee toxicity | - | 0.9148 | 91.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 94.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.59% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.32% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.94% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.58% | 98.10% |
| CHEMBL268 | P43235 | Cathepsin K | 83.40% | 96.85% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.98% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.33% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.99% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.91% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.06% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.48% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.13% | 100.00% |
| PubChem | 162903998 |
| LOTUS | LTS0024028 |
| wikiData | Q105266676 |