9-Hydroxynonanoic acid

Details

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Internal ID f49b5b3d-665b-45a4-82ad-a9a789005701
Taxonomy Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
IUPAC Name 9-hydroxynonanoic acid
SMILES (Canonical) C(CCCCO)CCCC(=O)O
SMILES (Isomeric) C(CCCCO)CCCC(=O)O
InChI InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)
InChI Key AFZMICRBFKZNIH-UHFFFAOYSA-N
Popularity 41 references in papers

Physical and Chemical Properties

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Molecular Formula C9H18O3
Molecular Weight 174.24 g/mol
Exact Mass 174.125594432 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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3788-56-5
Nonanoic acid, 9-hydroxy-
8-Carboxyoctanol
9-hydroxy pelargonic acid
9-Hydroxy-nonanoic acid
9-hydroxypelargonic acid
UNII-HV672SU12G
HV672SU12G
MFCD00792445
omega-hydroxynonanoic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 9-Hydroxynonanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9461 94.61%
Caco-2 + 0.5123 51.23%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8504 85.04%
OATP2B1 inhibitior - 0.8481 84.81%
OATP1B1 inhibitior + 0.9444 94.44%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8780 87.80%
P-glycoprotein inhibitior - 0.9786 97.86%
P-glycoprotein substrate - 0.9880 98.80%
CYP3A4 substrate - 0.7575 75.75%
CYP2C9 substrate - 0.5816 58.16%
CYP2D6 substrate - 0.8592 85.92%
CYP3A4 inhibition - 0.9543 95.43%
CYP2C9 inhibition - 0.9043 90.43%
CYP2C19 inhibition - 0.9622 96.22%
CYP2D6 inhibition - 0.9707 97.07%
CYP1A2 inhibition - 0.9088 90.88%
CYP2C8 inhibition - 0.9814 98.14%
CYP inhibitory promiscuity - 0.9759 97.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.7159 71.59%
Eye corrosion + 0.7655 76.55%
Eye irritation + 0.9795 97.95%
Skin irritation - 0.7750 77.50%
Skin corrosion - 0.8965 89.65%
Ames mutagenesis - 0.9900 99.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6539 65.39%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.6708 67.08%
skin sensitisation - 0.9435 94.35%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.9320 93.20%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity - 0.5639 56.39%
Acute Oral Toxicity (c) III 0.5988 59.88%
Estrogen receptor binding - 0.9118 91.18%
Androgen receptor binding - 0.8873 88.73%
Thyroid receptor binding - 0.9023 90.23%
Glucocorticoid receptor binding - 0.7808 78.08%
Aromatase binding - 0.7769 77.69%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.9845 98.45%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity - 0.8313 83.13%
Fish aquatic toxicity - 0.6286 62.86%

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 92.95% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.46% 99.17%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 87.08% 92.26%
CHEMBL4040 P28482 MAP kinase ERK2 85.81% 83.82%
CHEMBL1781 P11387 DNA topoisomerase I 83.61% 97.00%
CHEMBL2581 P07339 Cathepsin D 83.26% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.22% 91.11%

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.
Chaenomeles sinensis
Chaenomeles speciosa

Cross-Links

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PubChem 138052
NPASS NPC249285
LOTUS LTS0236932
wikiData Q27148182