(E,2S,4S)-nonadec-6-ene-1,2,4-triol

Details

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Internal ID 7e0295e3-ba3c-4281-9b80-d0081a9bc70b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name (E,2S,4S)-nonadec-6-ene-1,2,4-triol
SMILES (Canonical) CCCCCCCCCCCCC=CCC(CC(CO)O)O
SMILES (Isomeric) CCCCCCCCCCCC/C=C/C[C@@H](C[C@@H](CO)O)O
InChI InChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)16-19(22)17-20/h13-14,18-22H,2-12,15-17H2,1H3/b14-13+/t18-,19-/m0/s1
InChI Key YPZCQHSGCUITIP-NUPXTWTDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H38O3
Molecular Weight 314.50 g/mol
Exact Mass 314.28209507 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.35
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,2S,4S)-nonadec-6-ene-1,2,4-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9107 91.07%
Caco-2 - 0.6255 62.55%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5753 57.53%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8129 81.29%
BSEP inhibitior - 0.5408 54.08%
P-glycoprotein inhibitior - 0.8718 87.18%
P-glycoprotein substrate - 0.8768 87.68%
CYP3A4 substrate - 0.5779 57.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7608 76.08%
CYP3A4 inhibition - 0.8687 86.87%
CYP2C9 inhibition - 0.8325 83.25%
CYP2C19 inhibition - 0.8520 85.20%
CYP2D6 inhibition - 0.7840 78.40%
CYP1A2 inhibition + 0.5230 52.30%
CYP2C8 inhibition - 0.9246 92.46%
CYP inhibitory promiscuity - 0.8453 84.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.7467 74.67%
Eye corrosion - 0.9599 95.99%
Eye irritation - 0.6819 68.19%
Skin irritation - 0.7301 73.01%
Skin corrosion - 0.9756 97.56%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4297 42.97%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5262 52.62%
skin sensitisation - 0.7108 71.08%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.9198 91.98%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.7313 73.13%
Acute Oral Toxicity (c) IV 0.7700 77.00%
Estrogen receptor binding - 0.5722 57.22%
Androgen receptor binding - 0.5974 59.74%
Thyroid receptor binding + 0.5839 58.39%
Glucocorticoid receptor binding + 0.5494 54.94%
Aromatase binding - 0.7349 73.49%
PPAR gamma + 0.6468 64.68%
Honey bee toxicity - 0.9691 96.91%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity + 0.5708 57.08%
Fish aquatic toxicity + 0.7000 70.00%

Targets

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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 98.38% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.05% 92.86%
CHEMBL2581 P07339 Cathepsin D 95.95% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.21% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 93.40% 89.63%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.90% 85.94%
CHEMBL2885 P07451 Carbonic anhydrase III 89.81% 87.45%
CHEMBL240 Q12809 HERG 89.68% 89.76%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.37% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.13% 92.08%
CHEMBL242 Q92731 Estrogen receptor beta 88.35% 98.35%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.22% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.13% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.60% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 87.32% 93.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.31% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.82% 96.95%
CHEMBL1781 P11387 DNA topoisomerase I 80.38% 97.00%

Plants that contains it

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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.
Persea americana

Cross-Links

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PubChem 56590715
LOTUS LTS0088521
wikiData Q105352078