1,3-Dihydroxypropan-2-yl 9-hydroxyoctadec-12-enoate

Details

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Internal ID 5ba845e4-7f5b-4543-b9c7-376706b7f922
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 1,3-dihydroxypropan-2-yl 9-hydroxyoctadec-12-enoate
SMILES (Canonical) CCCCCC=CCCC(CCCCCCCC(=O)OC(CO)CO)O
SMILES (Isomeric) CCCCCC=CCCC(CCCCCCCC(=O)OC(CO)CO)O
InChI InChI=1S/C21H40O5/c1-2-3-4-5-6-8-11-14-19(24)15-12-9-7-10-13-16-21(25)26-20(17-22)18-23/h6,8,19-20,22-24H,2-5,7,9-18H2,1H3
InChI Key FHSDYFSJAFSCKH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H40O5
Molecular Weight 372.50 g/mol
Exact Mass 372.28757437 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.89
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,3-Dihydroxypropan-2-yl 9-hydroxyoctadec-12-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8221 82.21%
Caco-2 - 0.7309 73.09%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7531 75.31%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.8469 84.69%
OATP1B3 inhibitior + 0.9119 91.19%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8088 80.88%
BSEP inhibitior - 0.5138 51.38%
P-glycoprotein inhibitior - 0.7312 73.12%
P-glycoprotein substrate - 0.7854 78.54%
CYP3A4 substrate + 0.5201 52.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8634 86.34%
CYP3A4 inhibition - 0.8257 82.57%
CYP2C9 inhibition - 0.8618 86.18%
CYP2C19 inhibition - 0.8421 84.21%
CYP2D6 inhibition - 0.8854 88.54%
CYP1A2 inhibition - 0.6600 66.00%
CYP2C8 inhibition - 0.7916 79.16%
CYP inhibitory promiscuity - 0.8609 86.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.7302 73.02%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.6467 64.67%
Skin irritation - 0.7757 77.57%
Skin corrosion - 0.9735 97.35%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4896 48.96%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8995 89.95%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.9621 96.21%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.5878 58.78%
Acute Oral Toxicity (c) IV 0.6953 69.53%
Estrogen receptor binding + 0.5697 56.97%
Androgen receptor binding - 0.7206 72.06%
Thyroid receptor binding - 0.5336 53.36%
Glucocorticoid receptor binding + 0.5892 58.92%
Aromatase binding - 0.7261 72.61%
PPAR gamma + 0.5985 59.85%
Honey bee toxicity - 0.9378 93.78%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity + 0.7134 71.34%
Fish aquatic toxicity + 0.8490 84.90%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.67% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 97.47% 89.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.39% 97.29%
CHEMBL2581 P07339 Cathepsin D 96.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.13% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.70% 92.86%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.08% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.16% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.06% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 87.97% 98.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.81% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.43% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.14% 91.81%
CHEMBL5255 O00206 Toll-like receptor 4 86.91% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.82% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 84.72% 97.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.17% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.65% 94.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.25% 95.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.16% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.85% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 80.56% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.55% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.53% 96.00%

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.
Ipomoea nil

Cross-Links

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PubChem 163050514
LOTUS LTS0091796
wikiData Q104995449