Pentacosane, 13-cyclohexyl-
| Internal ID | 72e958b2-fbf3-4a06-971d-982a3ec54144 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Cycloalkanes |
| IUPAC Name | pentacosan-13-ylcyclohexane |
| SMILES (Canonical) | CCCCCCCCCCCCC(CCCCCCCCCCCC)C1CCCCC1 |
| SMILES (Isomeric) | CCCCCCCCCCCCC(CCCCCCCCCCCC)C1CCCCC1 |
| InChI | InChI=1S/C31H62/c1-3-5-7-9-11-13-15-17-19-22-26-30(31-28-24-21-25-29-31)27-23-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29H2,1-2H3 |
| InChI Key | DLFCYTDOKTZLIJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H62 |
| Molecular Weight | 434.80 g/mol |
| Exact Mass | 434.485151978 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 16.20 |
| Atomic LogP (AlogP) | 11.80 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| 6697-15-0 |
| 13-Cyclohexylpentacosane |
| Cyclohexane, (1-dodecyltridecyl)- |
| NSC125398 |
| 13-cyclohexyl-pentacosane |
| DTXSID10217182 |
| NSC 125398 |
| NSC-125398 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.6132 | 61.32% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6135 | 61.35% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9632 | 96.32% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5348 | 53.48% |
| P-glycoprotein inhibitior | - | 0.7451 | 74.51% |
| P-glycoprotein substrate | - | 0.7898 | 78.98% |
| CYP3A4 substrate | - | 0.6024 | 60.24% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9727 | 97.27% |
| CYP2C9 inhibition | - | 0.9255 | 92.55% |
| CYP2C19 inhibition | - | 0.9417 | 94.17% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.6585 | 65.85% |
| CYP2C8 inhibition | - | 0.9118 | 91.18% |
| CYP inhibitory promiscuity | - | 0.7492 | 74.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5656 | 56.56% |
| Eye corrosion | + | 0.9869 | 98.69% |
| Eye irritation | + | 0.9307 | 93.07% |
| Skin irritation | + | 0.6381 | 63.81% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | - | 0.9237 | 92.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7809 | 78.09% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5225 | 52.25% |
| skin sensitisation | + | 0.9521 | 95.21% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.8139 | 81.39% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4651 | 46.51% |
| Acute Oral Toxicity (c) | III | 0.7427 | 74.27% |
| Estrogen receptor binding | - | 0.5665 | 56.65% |
| Androgen receptor binding | - | 0.6038 | 60.38% |
| Thyroid receptor binding | - | 0.5777 | 57.77% |
| Glucocorticoid receptor binding | - | 0.6535 | 65.35% |
| Aromatase binding | - | 0.4858 | 48.58% |
| PPAR gamma | - | 0.7095 | 70.95% |
| Honey bee toxicity | - | 0.9873 | 98.73% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7269 | 72.69% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.18% | 89.76% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.23% | 90.24% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 94.68% | 98.57% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.66% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.53% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.49% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.17% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.13% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.94% | 95.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.27% | 97.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.18% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.91% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.09% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.15% | 99.18% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 87.07% | 95.27% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 86.89% | 99.29% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.84% | 98.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.71% | 96.67% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.47% | 96.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.96% | 95.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.61% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.44% | 82.69% |
| CHEMBL5331 | Q12866 | Proto-oncogene tyrosine-protein kinase MER | 83.15% | 91.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.28% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.20% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.05% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.97% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.74% | 92.88% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.48% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.41% | 92.68% |
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.
To see more specific details click the taxa you are interested in.
| Curcuma kwangsiensis |
| Curcuma longa |
| Curcuma phaeocaulis |
| Curcuma wenyujin |
| Curcuma zedoaria |
| Terminalia chebula |
| Tetradium ruticarpum |