(6S,7S,9Z)-nonadeca-9,18-diene-6,7-diol
| Internal ID | b7613c5d-006a-4d1d-b3a7-562882058956 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (6S,7S,9Z)-nonadeca-9,18-diene-6,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H36O2/c1-3-5-7-8-9-10-11-12-13-15-17-19(21)18(20)16-14-6-4-2/h3,13,15,18-21H,1,4-12,14,16-17H2,2H3/b15-13-/t18-,19-/m0/s1 |
| InChI Key | DJFPWUBTBKGAGA-KLWYPFDXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H36O2 |
| Molecular Weight | 296.50 g/mol |
| Exact Mass | 296.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | + | 0.6301 | 63.01% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4404 | 44.04% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.8938 | 89.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7674 | 76.74% |
| P-glycoprotein inhibitior | - | 0.8613 | 86.13% |
| P-glycoprotein substrate | - | 0.8734 | 87.34% |
| CYP3A4 substrate | - | 0.5288 | 52.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7358 | 73.58% |
| CYP3A4 inhibition | - | 0.8818 | 88.18% |
| CYP2C9 inhibition | - | 0.8763 | 87.63% |
| CYP2C19 inhibition | - | 0.8379 | 83.79% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | + | 0.6620 | 66.20% |
| CYP2C8 inhibition | - | 0.8460 | 84.60% |
| CYP inhibitory promiscuity | - | 0.8527 | 85.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.7081 | 70.81% |
| Eye corrosion | + | 0.5063 | 50.63% |
| Eye irritation | - | 0.7164 | 71.64% |
| Skin irritation | + | 0.5345 | 53.45% |
| Skin corrosion | - | 0.8565 | 85.65% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3728 | 37.28% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6539 | 65.39% |
| skin sensitisation | + | 0.7964 | 79.64% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.8793 | 87.93% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6262 | 62.62% |
| Acute Oral Toxicity (c) | IV | 0.4502 | 45.02% |
| Estrogen receptor binding | + | 0.5377 | 53.77% |
| Androgen receptor binding | - | 0.6174 | 61.74% |
| Thyroid receptor binding | + | 0.6313 | 63.13% |
| Glucocorticoid receptor binding | - | 0.5249 | 52.49% |
| Aromatase binding | - | 0.6931 | 69.31% |
| PPAR gamma | + | 0.7727 | 77.27% |
| Honey bee toxicity | - | 0.9507 | 95.07% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7159 | 71.59% |
| Fish aquatic toxicity | + | 0.9184 | 91.84% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.20% | 89.76% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.19% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.03% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.39% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.67% | 92.86% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 91.99% | 97.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.52% | 87.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.46% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.52% | 93.56% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 85.76% | 85.40% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.66% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.46% | 91.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.67% | 89.63% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.52% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.34% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.37% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.99% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.52% | 97.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.37% | 98.03% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.36% | 98.35% |
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 | 21597697 |
| LOTUS | LTS0010100 |
| wikiData | Q104982120 |