1,3-Octadecanediol

Details

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Internal ID 9cdfcfce-c79f-492e-b0a9-938df390f43c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name octadecane-1,3-diol
SMILES (Canonical) CCCCCCCCCCCCCCCC(CCO)O
SMILES (Isomeric) CCCCCCCCCCCCCCCC(CCO)O
InChI InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-17-19/h18-20H,2-17H2,1H3
InChI Key BQSIVPZTNQHZOI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H38O2
Molecular Weight 286.50 g/mol
Exact Mass 286.287180451 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.21
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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SCHEMBL609589
DTXSID501316041
20294-77-3

2D Structure

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2D Structure of 1,3-Octadecanediol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9671 96.71%
Caco-2 + 0.5717 57.17%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.5457 54.57%
OATP2B1 inhibitior - 0.8491 84.91%
OATP1B1 inhibitior + 0.9400 94.00%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7540 75.40%
P-glycoprotein inhibitior - 0.9224 92.24%
P-glycoprotein substrate - 0.8551 85.51%
CYP3A4 substrate - 0.6794 67.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7098 70.98%
CYP3A4 inhibition - 0.8591 85.91%
CYP2C9 inhibition - 0.8469 84.69%
CYP2C19 inhibition - 0.8831 88.31%
CYP2D6 inhibition - 0.7814 78.14%
CYP1A2 inhibition + 0.6131 61.31%
CYP2C8 inhibition - 0.9717 97.17%
CYP inhibitory promiscuity - 0.7892 78.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.7377 73.77%
Eye corrosion - 0.7321 73.21%
Eye irritation + 0.8710 87.10%
Skin irritation - 0.7232 72.32%
Skin corrosion - 0.9642 96.42%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5303 53.03%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5146 51.46%
skin sensitisation - 0.5647 56.47%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.9403 94.03%
Mitochondrial toxicity - 0.8750 87.50%
Nephrotoxicity + 0.6051 60.51%
Acute Oral Toxicity (c) IV 0.6360 63.60%
Estrogen receptor binding - 0.7896 78.96%
Androgen receptor binding - 0.8252 82.52%
Thyroid receptor binding + 0.5931 59.31%
Glucocorticoid receptor binding - 0.5763 57.63%
Aromatase binding - 0.7543 75.43%
PPAR gamma - 0.5068 50.68%
Honey bee toxicity - 0.9914 99.14%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity - 0.5230 52.30%
Fish aquatic toxicity - 0.5667 56.67%

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 97.26% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.73% 92.86%
CHEMBL2885 P07451 Carbonic anhydrase III 95.39% 87.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.04% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.88% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.08% 92.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.75% 91.81%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.17% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.71% 97.25%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.63% 85.94%
CHEMBL230 P35354 Cyclooxygenase-2 85.52% 89.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.45% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.68% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 84.20% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 84.17% 97.79%
CHEMBL1907 P15144 Aminopeptidase N 83.60% 93.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.91% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 80.08% 83.82%

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.
Pegolettia senegalensis

Cross-Links

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PubChem 18780210
LOTUS LTS0213985
wikiData Q104944544