2-hydroxy-N-(1,3,4-trihydroxyheptadec-5-en-2-yl)icosanamide
| Internal ID | 539635e7-3ea0-47e5-970f-70a65de8c868 |
| Taxonomy | Lipids and lipid-like molecules > Sphingolipids > Ceramides > Phytoceramides |
| IUPAC Name | 2-hydroxy-N-(1,3,4-trihydroxyheptadec-5-en-2-yl)icosanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-35(41)37(43)38-33(32-39)36(42)34(40)30-28-26-24-22-20-14-12-10-8-6-4-2/h28,30,33-36,39-42H,3-27,29,31-32H2,1-2H3,(H,38,43) |
| InChI Key | OFDXRRYHOBWKBR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H73NO5 |
| Molecular Weight | 612.00 g/mol |
| Exact Mass | 611.54887443 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 12.60 |
| Atomic LogP (AlogP) | 8.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 33 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8634 | 86.34% |
| Caco-2 | - | 0.8588 | 85.88% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8131 | 81.31% |
| OATP2B1 inhibitior | - | 0.5681 | 56.81% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8879 | 88.79% |
| BSEP inhibitior | + | 0.7966 | 79.66% |
| P-glycoprotein inhibitior | + | 0.5852 | 58.52% |
| P-glycoprotein substrate | - | 0.7119 | 71.19% |
| CYP3A4 substrate | + | 0.5280 | 52.80% |
| CYP2C9 substrate | - | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.8064 | 80.64% |
| CYP2C9 inhibition | - | 0.6822 | 68.22% |
| CYP2C19 inhibition | - | 0.8802 | 88.02% |
| CYP2D6 inhibition | + | 0.5100 | 51.00% |
| CYP1A2 inhibition | + | 0.5962 | 59.62% |
| CYP2C8 inhibition | - | 0.8578 | 85.78% |
| CYP inhibitory promiscuity | - | 0.8268 | 82.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7225 | 72.25% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8725 | 87.25% |
| Skin irritation | - | 0.8722 | 87.22% |
| Skin corrosion | - | 0.9834 | 98.34% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3944 | 39.44% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6588 | 65.88% |
| skin sensitisation | - | 0.9076 | 90.76% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7243 | 72.43% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5148 | 51.48% |
| Acute Oral Toxicity (c) | III | 0.5952 | 59.52% |
| Estrogen receptor binding | + | 0.7248 | 72.48% |
| Androgen receptor binding | - | 0.6045 | 60.45% |
| Thyroid receptor binding | - | 0.6448 | 64.48% |
| Glucocorticoid receptor binding | + | 0.5393 | 53.93% |
| Aromatase binding | - | 0.5461 | 54.61% |
| PPAR gamma | + | 0.5955 | 59.55% |
| Honey bee toxicity | - | 0.9619 | 96.19% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5931 | 59.31% |
| Fish aquatic toxicity | - | 0.4884 | 48.84% |
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 | 98.57% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.85% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.60% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.23% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.10% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.60% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.89% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.94% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.51% | 91.81% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.01% | 89.34% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.89% | 98.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.75% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.04% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.63% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.23% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.04% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.74% | 83.82% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.74% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.72% | 94.33% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.03% | 86.67% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.67% | 87.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.03% | 85.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.79% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.41% | 94.73% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.22% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.66% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.20% | 95.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.09% | 94.66% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.02% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73836559 |
| LOTUS | LTS0237250 |
| wikiData | Q105190892 |