Obscuraminol A
| Internal ID | f14afd54-b8f9-4dff-a84c-07009aeb6ceb |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | (2S,3R,6Z,9Z,12Z,15Z)-2-aminooctadeca-6,9,12,15-tetraen-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1 |
| InChI Key | YNNQTVPKSXTDCK-SABUVIKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H31NO |
| Molecular Weight | 277.40 g/mol |
| Exact Mass | 277.240564612 g/mol |
| Topological Polar Surface Area (TPSA) | 46.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| (2S,3R,6Z,9Z,12Z,15Z)-2-aminooctadeca-6,9,12,15-tetraen-3-ol |
| 1-deoxysphinga-6Z,9Z,12Z,15Z-tetraenine |
| 1-deoxy-sphinga-6Z,9Z,12Z,15Z-tetraenine |
| 350484-80-9 |
| CHEBI:73892 |
| LMSP01080035 |
| Q27144216 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.5109 | 51.09% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6862 | 68.62% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8459 | 84.59% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6547 | 65.47% |
| P-glycoprotein inhibitior | - | 0.8006 | 80.06% |
| P-glycoprotein substrate | - | 0.8954 | 89.54% |
| CYP3A4 substrate | - | 0.6963 | 69.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4029 | 40.29% |
| CYP3A4 inhibition | - | 0.9382 | 93.82% |
| CYP2C9 inhibition | - | 0.9012 | 90.12% |
| CYP2C19 inhibition | - | 0.9060 | 90.60% |
| CYP2D6 inhibition | - | 0.7566 | 75.66% |
| CYP1A2 inhibition | + | 0.6726 | 67.26% |
| CYP2C8 inhibition | - | 0.9755 | 97.55% |
| CYP inhibitory promiscuity | - | 0.8105 | 81.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5885 | 58.85% |
| Eye corrosion | - | 0.5790 | 57.90% |
| Eye irritation | - | 0.9727 | 97.27% |
| Skin irritation | - | 0.6329 | 63.29% |
| Skin corrosion | - | 0.5414 | 54.14% |
| Ames mutagenesis | - | 0.8408 | 84.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3915 | 39.15% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6184 | 61.84% |
| skin sensitisation | - | 0.6549 | 65.49% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7594 | 75.94% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8291 | 82.91% |
| Acute Oral Toxicity (c) | III | 0.7156 | 71.56% |
| Estrogen receptor binding | - | 0.4773 | 47.73% |
| Androgen receptor binding | - | 0.9047 | 90.47% |
| Thyroid receptor binding | + | 0.6752 | 67.52% |
| Glucocorticoid receptor binding | + | 0.6663 | 66.63% |
| Aromatase binding | - | 0.4927 | 49.27% |
| PPAR gamma | + | 0.8286 | 82.86% |
| Honey bee toxicity | - | 0.9807 | 98.07% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.5403 | 54.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.67% | 98.95% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 87.07% | 90.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.82% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.26% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.40% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.36% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.76% | 97.25% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.98% | 90.24% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.69% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.19% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.77% | 95.58% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.67% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10062076 |
| LOTUS | LTS0236406 |
| wikiData | Q27144216 |