7-Hydroxytriacontan-4-one
| Internal ID | 954fdde2-499d-453e-878d-0d3c6ec912c1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 7-hydroxytriacontan-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H60O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-30(32)28-27-29(31)25-4-2/h30,32H,3-28H2,1-2H3 |
| InChI Key | QWTBHLSZJWFAKY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H60O2 |
| Molecular Weight | 452.80 g/mol |
| Exact Mass | 452.45933115 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 12.50 |
| Atomic LogP (AlogP) | 10.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 27 |
| 123690-73-3 |
| DTXSID40561064 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.6356 | 63.56% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6771 | 67.71% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9522 | 95.22% |
| OATP1B3 inhibitior | + | 0.8581 | 85.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5257 | 52.57% |
| P-glycoprotein inhibitior | - | 0.7005 | 70.05% |
| P-glycoprotein substrate | - | 0.8271 | 82.71% |
| CYP3A4 substrate | - | 0.5926 | 59.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7417 | 74.17% |
| CYP3A4 inhibition | - | 0.9212 | 92.12% |
| CYP2C9 inhibition | - | 0.8886 | 88.86% |
| CYP2C19 inhibition | - | 0.9387 | 93.87% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | + | 0.7273 | 72.73% |
| CYP2C8 inhibition | - | 0.9410 | 94.10% |
| CYP inhibitory promiscuity | - | 0.9039 | 90.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.7446 | 74.46% |
| Eye corrosion | + | 0.9052 | 90.52% |
| Eye irritation | + | 0.7634 | 76.34% |
| Skin irritation | - | 0.5658 | 56.58% |
| Skin corrosion | - | 0.8327 | 83.27% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6384 | 63.84% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5289 | 52.89% |
| skin sensitisation | + | 0.9170 | 91.70% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7518 | 75.18% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5751 | 57.51% |
| Acute Oral Toxicity (c) | III | 0.8151 | 81.51% |
| Estrogen receptor binding | - | 0.6679 | 66.79% |
| Androgen receptor binding | - | 0.8261 | 82.61% |
| Thyroid receptor binding | + | 0.5158 | 51.58% |
| Glucocorticoid receptor binding | - | 0.5780 | 57.80% |
| Aromatase binding | - | 0.6913 | 69.13% |
| PPAR gamma | + | 0.5594 | 55.94% |
| Honey bee toxicity | - | 0.9861 | 98.61% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6493 | 64.93% |
| Fish aquatic toxicity | + | 0.7801 | 78.01% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.90% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.08% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.57% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.94% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.69% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.24% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.43% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.29% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.15% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.84% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.77% | 93.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.65% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.64% | 95.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.59% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 82.40% | 89.76% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.61% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.29% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14502741 |
| LOTUS | LTS0193511 |
| wikiData | Q82444727 |