3-Heptadecanol

Details

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Internal ID 6cfb6ad5-99b3-418c-a4fe-33500aa57cd8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name heptadecan-3-ol
SMILES (Canonical) CCCCCCCCCCCCCCC(CC)O
SMILES (Isomeric) CCCCCCCCCCCCCCC(CC)O
InChI InChI=1S/C17H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h17-18H,3-16H2,1-2H3
InChI Key RPXAJGVDKFLODX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H36O
Molecular Weight 256.50 g/mol
Exact Mass 256.276615768 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 7.70
Atomic LogP (AlogP) 5.85
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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84534-30-5
heptadecan-3-ol
3-hydroxyheptadecane
SCHEMBL2609783
DTXSID50880819
CHEBI:197450
RPXAJGVDKFLODX-UHFFFAOYSA-N
AKOS013839391

2D Structure

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2D Structure of 3-Heptadecanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 + 0.8687 86.87%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4494 44.94%
OATP2B1 inhibitior - 0.8480 84.80%
OATP1B1 inhibitior + 0.9502 95.02%
OATP1B3 inhibitior + 0.9044 90.44%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6096 60.96%
P-glycoprotein inhibitior - 0.9203 92.03%
P-glycoprotein substrate - 0.8820 88.20%
CYP3A4 substrate - 0.6926 69.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6625 66.25%
CYP3A4 inhibition - 0.9496 94.96%
CYP2C9 inhibition - 0.8890 88.90%
CYP2C19 inhibition - 0.9274 92.74%
CYP2D6 inhibition - 0.9254 92.54%
CYP1A2 inhibition + 0.6301 63.01%
CYP2C8 inhibition - 0.9712 97.12%
CYP inhibitory promiscuity - 0.8578 85.78%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.7457 74.57%
Eye corrosion + 0.8508 85.08%
Eye irritation + 0.9593 95.93%
Skin irritation + 0.5439 54.39%
Skin corrosion - 0.9046 90.46%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5479 54.79%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6135 61.35%
skin sensitisation + 0.9584 95.84%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.8409 84.09%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.5436 54.36%
Acute Oral Toxicity (c) III 0.8149 81.49%
Estrogen receptor binding - 0.6807 68.07%
Androgen receptor binding - 0.7749 77.49%
Thyroid receptor binding + 0.6325 63.25%
Glucocorticoid receptor binding - 0.7145 71.45%
Aromatase binding - 0.8643 86.43%
PPAR gamma - 0.5550 55.50%
Honey bee toxicity - 0.9882 98.82%
Biodegradation + 0.8500 85.00%
Crustacea aquatic toxicity + 0.5705 57.05%
Fish aquatic toxicity + 0.7676 76.76%

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
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.16% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.12% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.11% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.50% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.38% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.98% 97.25%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.35% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 89.42% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.12% 99.17%
CHEMBL2885 P07451 Carbonic anhydrase III 88.37% 87.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.89% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.08% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.84% 90.24%
CHEMBL1907 P15144 Aminopeptidase N 85.28% 93.31%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.67% 98.75%

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.
Gamblea innovans

Cross-Links

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PubChem 522817
LOTUS LTS0133954
wikiData Q82862206