2-Hydroxyadipic acid

Details

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Internal ID d86e4534-50ae-445e-9bae-1c9f141c73b3
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name 2-hydroxyhexanedioic acid
SMILES (Canonical) C(CC(C(=O)O)O)CC(=O)O
SMILES (Isomeric) C(CC(C(=O)O)O)CC(=O)O
InChI InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)
InChI Key OTTXIFWBPRRYOG-UHFFFAOYSA-N
Popularity 75 references in papers

Physical and Chemical Properties

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Molecular Formula C6H10O5
Molecular Weight 162.14 g/mol
Exact Mass 162.05282342 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.31
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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2-Hydroxyadipic acid
18294-85-4
2-Hydroxyadipate
2-hydroxy-Hexanedioic acid
Hexanedioic acid, hydroxy-
Hexanedioic acid, 2-hydroxy-
MFCD18642136
a-hydroxyadipic acid
a-Hydroxyadipate
2-hydroxy-adipate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Hydroxyadipic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5558 55.58%
Caco-2 - 0.9309 93.09%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.8239 82.39%
OATP2B1 inhibitior - 0.8344 83.44%
OATP1B1 inhibitior + 0.9370 93.70%
OATP1B3 inhibitior + 0.9609 96.09%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9670 96.70%
P-glycoprotein inhibitior - 0.9934 99.34%
P-glycoprotein substrate - 0.9814 98.14%
CYP3A4 substrate - 0.7033 70.33%
CYP2C9 substrate + 0.5992 59.92%
CYP2D6 substrate - 0.8355 83.55%
CYP3A4 inhibition - 0.9612 96.12%
CYP2C9 inhibition - 0.9547 95.47%
CYP2C19 inhibition - 0.9658 96.58%
CYP2D6 inhibition - 0.9668 96.68%
CYP1A2 inhibition - 0.8909 89.09%
CYP2C8 inhibition - 0.9911 99.11%
CYP inhibitory promiscuity - 0.9931 99.31%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8030 80.30%
Carcinogenicity (trinary) Non-required 0.7568 75.68%
Eye corrosion + 0.6701 67.01%
Eye irritation + 0.9856 98.56%
Skin irritation - 0.6254 62.54%
Skin corrosion + 0.7765 77.65%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7662 76.62%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8602 86.02%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity - 0.8853 88.53%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7596 75.96%
Acute Oral Toxicity (c) III 0.6131 61.31%
Estrogen receptor binding - 0.9470 94.70%
Androgen receptor binding - 0.8857 88.57%
Thyroid receptor binding - 0.8675 86.75%
Glucocorticoid receptor binding - 0.7665 76.65%
Aromatase binding - 0.9047 90.47%
PPAR gamma - 0.8600 86.00%
Honey bee toxicity - 0.9542 95.42%
Biodegradation + 0.9000 90.00%
Crustacea aquatic toxicity - 0.9800 98.00%
Fish aquatic toxicity - 0.8116 81.16%

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 93.20% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.57% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.11% 99.17%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 90.68% 92.26%
CHEMBL221 P23219 Cyclooxygenase-1 83.57% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.05% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.26% 93.56%

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.
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera

Cross-Links

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PubChem 193530
NPASS NPC95834
LOTUS LTS0194586
wikiData Q27102177