1-Hydroxyheptan-2-one

Details

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Internal ID 754fcd06-c500-4831-9426-b6b576ebd1b1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 1-hydroxyheptan-2-one
SMILES (Canonical) CCCCCC(=O)CO
SMILES (Isomeric) CCCCCC(=O)CO
InChI InChI=1S/C7H14O2/c1-2-3-4-5-7(9)6-8/h8H,2-6H2,1H3
InChI Key GDVFVEWTCYWKGV-UHFFFAOYSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C7H14O2
Molecular Weight 130.18 g/mol
Exact Mass 130.099379685 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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2-Heptanone, 1-hydroxy-
17046-01-4
heptonol
SCHEMBL96582
DTXSID10507055

2D Structure

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2D Structure of 1-Hydroxyheptan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 + 0.9011 90.11%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6950 69.50%
OATP2B1 inhibitior - 0.8460 84.60%
OATP1B1 inhibitior + 0.9129 91.29%
OATP1B3 inhibitior + 0.8871 88.71%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.9075 90.75%
P-glycoprotein inhibitior - 0.9859 98.59%
P-glycoprotein substrate - 0.9453 94.53%
CYP3A4 substrate - 0.7233 72.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7863 78.63%
CYP3A4 inhibition - 0.9281 92.81%
CYP2C9 inhibition - 0.8266 82.66%
CYP2C19 inhibition - 0.8838 88.38%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition + 0.6327 63.27%
CYP2C8 inhibition - 0.9752 97.52%
CYP inhibitory promiscuity - 0.8881 88.81%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.7160 71.60%
Eye corrosion + 0.7264 72.64%
Eye irritation + 0.9739 97.39%
Skin irritation - 0.5916 59.16%
Skin corrosion - 0.9642 96.42%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7259 72.59%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.5191 51.91%
skin sensitisation + 0.7075 70.75%
Respiratory toxicity - 0.9778 97.78%
Reproductive toxicity - 0.8612 86.12%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.5958 59.58%
Acute Oral Toxicity (c) III 0.5663 56.63%
Estrogen receptor binding - 0.9753 97.53%
Androgen receptor binding - 0.9021 90.21%
Thyroid receptor binding - 0.8876 88.76%
Glucocorticoid receptor binding - 0.8958 89.58%
Aromatase binding - 0.9061 90.61%
PPAR gamma - 0.8470 84.70%
Honey bee toxicity - 0.9917 99.17%
Biodegradation + 0.9750 97.50%
Crustacea aquatic toxicity + 0.5942 59.42%
Fish aquatic toxicity - 0.4070 40.70%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.57% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.14% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.95% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.37% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.06% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.37% 85.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.71% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 82.52% 98.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.80% 96.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.67% 91.81%
CHEMBL230 P35354 Cyclooxygenase-2 81.25% 89.63%

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.
Zingiber mioga

Cross-Links

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PubChem 12691664
LOTUS LTS0263260
wikiData Q82363081