2-hydroxy-N-(1,3,4-trihydroxy-14-methylhexadecan-2-yl)docosanamide
| Internal ID | b6c07e6c-e9c2-4594-af77-bd241bf67906 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 2-hydroxy-N-(1,3,4-trihydroxy-14-methylhexadecan-2-yl)docosanamide |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCC(C)CC)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCC(C)CC)O)O)O |
| InChI | InChI=1S/C39H79NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-37(43)39(45)40-35(33-41)38(44)36(42)31-28-25-23-20-21-24-27-30-34(3)5-2/h34-38,41-44H,4-33H2,1-3H3,(H,40,45) |
| InChI Key | FMWWZJCZNAJTGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H79NO5 |
| Molecular Weight | 642.00 g/mol |
| Exact Mass | 641.59582462 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 13.90 |
| Atomic LogP (AlogP) | 9.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 35 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8182 | 81.82% |
| Caco-2 | - | 0.8559 | 85.59% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7798 | 77.98% |
| OATP2B1 inhibitior | - | 0.5623 | 56.23% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8291 | 82.91% |
| BSEP inhibitior | - | 0.5300 | 53.00% |
| P-glycoprotein inhibitior | - | 0.4513 | 45.13% |
| P-glycoprotein substrate | - | 0.5133 | 51.33% |
| CYP3A4 substrate | + | 0.5210 | 52.10% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8415 | 84.15% |
| CYP3A4 inhibition | - | 0.7626 | 76.26% |
| CYP2C9 inhibition | - | 0.7602 | 76.02% |
| CYP2C19 inhibition | - | 0.8706 | 87.06% |
| CYP2D6 inhibition | - | 0.6225 | 62.25% |
| CYP1A2 inhibition | - | 0.5800 | 58.00% |
| CYP2C8 inhibition | - | 0.8996 | 89.96% |
| CYP inhibitory promiscuity | - | 0.8435 | 84.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7228 | 72.28% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.8821 | 88.21% |
| Skin irritation | - | 0.8918 | 89.18% |
| Skin corrosion | - | 0.9848 | 98.48% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5325 | 53.25% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6009 | 60.09% |
| skin sensitisation | - | 0.9093 | 90.93% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5747 | 57.47% |
| Acute Oral Toxicity (c) | III | 0.6771 | 67.71% |
| Estrogen receptor binding | + | 0.6872 | 68.72% |
| Androgen receptor binding | - | 0.5157 | 51.57% |
| Thyroid receptor binding | - | 0.5961 | 59.61% |
| Glucocorticoid receptor binding | + | 0.5565 | 55.65% |
| Aromatase binding | + | 0.5813 | 58.13% |
| PPAR gamma | + | 0.5277 | 52.77% |
| Honey bee toxicity | - | 0.9803 | 98.03% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5101 | 51.01% |
| Fish aquatic toxicity | - | 0.6949 | 69.49% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.78% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.18% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.45% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.27% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.01% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.15% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.70% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.13% | 87.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.75% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.29% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.39% | 98.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.94% | 91.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.70% | 91.81% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.39% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.35% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.16% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.85% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.74% | 98.03% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.52% | 90.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.15% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.58% | 96.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.41% | 94.66% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.13% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.93% | 98.75% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.23% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.86% | 94.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.67% | 92.08% |
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 | 162996678 |
| LOTUS | LTS0168960 |
| wikiData | Q104998114 |