Halaminol C
| Internal ID | f74b1c0e-ae92-4931-bcbe-8cfdee89a36a |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | (Z,2S,3R)-2-aminotetradec-5-en-3-ol |
| SMILES (Canonical) | CCCCCCCCC=CCC(C(C)N)O |
| SMILES (Isomeric) | CCCCCCCC/C=C\C[C@H]([C@H](C)N)O |
| InChI | InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h10-11,13-14,16H,3-9,12,15H2,1-2H3/b11-10-/t13-,14+/m0/s1 |
| InChI Key | APIMNRBWCSRKIX-HBZFWMSSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H29NO |
| Molecular Weight | 227.39 g/mol |
| Exact Mass | 227.224914549 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| CHEMBL450767 |
| AKOS040734965 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.7328 | 73.28% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6717 | 67.17% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.8784 | 87.84% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8739 | 87.39% |
| P-glycoprotein inhibitior | - | 0.9604 | 96.04% |
| P-glycoprotein substrate | - | 0.9101 | 91.01% |
| CYP3A4 substrate | - | 0.6503 | 65.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4029 | 40.29% |
| CYP3A4 inhibition | - | 0.8644 | 86.44% |
| CYP2C9 inhibition | - | 0.9067 | 90.67% |
| CYP2C19 inhibition | - | 0.8963 | 89.63% |
| CYP2D6 inhibition | - | 0.7008 | 70.08% |
| CYP1A2 inhibition | + | 0.6889 | 68.89% |
| CYP2C8 inhibition | - | 0.9336 | 93.36% |
| CYP inhibitory promiscuity | - | 0.8317 | 83.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6252 | 62.52% |
| Eye corrosion | - | 0.5781 | 57.81% |
| Eye irritation | - | 0.9645 | 96.45% |
| Skin irritation | - | 0.6543 | 65.43% |
| Skin corrosion | - | 0.6143 | 61.43% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6068 | 60.68% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6573 | 65.73% |
| skin sensitisation | - | 0.6302 | 63.02% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.8554 | 85.54% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8118 | 81.18% |
| Acute Oral Toxicity (c) | III | 0.7437 | 74.37% |
| Estrogen receptor binding | - | 0.7057 | 70.57% |
| Androgen receptor binding | - | 0.7923 | 79.23% |
| Thyroid receptor binding | + | 0.7418 | 74.18% |
| Glucocorticoid receptor binding | - | 0.5409 | 54.09% |
| Aromatase binding | - | 0.7570 | 75.70% |
| PPAR gamma | - | 0.6176 | 61.76% |
| Honey bee toxicity | - | 0.9880 | 98.80% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5850 | 58.50% |
| Fish aquatic toxicity | - | 0.3858 | 38.58% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.16% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.15% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.48% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 93.57% | 87.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.87% | 85.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.45% | 93.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.53% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.41% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.61% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.40% | 95.58% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.21% | 92.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.02% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.68% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.31% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11775924 |
| LOTUS | LTS0226292 |
| wikiData | Q104916315 |