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(2S,3R)-3-Hydroxybaikiain

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 176ce05f-fdce-4318-9ed4-529a6752da7b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
IUPAC Name (2S,3R)-3-hydroxy-1,2,3,6-tetrahydropyridine-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C6H9NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-2,4-5,7-8H,3H2,(H,9,10)/t4-,5+/m1/s1
InChI Key SBTHNGLUOHGTIG-UHNVWZDZSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C6H9NO3
Molecular Weight 143.14 g/mol
Exact Mass 143.058243149 g/mol
Topological Polar Surface Area (TPSA) 69.60 Ų
XlogP -2.70
Atomic LogP (AlogP) -1.04
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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CHEMBL403604
(2S,3R)-(-)-3-Hydroxybaikiain
AKOS006357125
NSC-622249

2D Structure

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2D Structure of (2S,3R)-3-Hydroxybaikiain

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8226 82.26%
Caco-2 - 0.7940 79.40%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6317 63.17%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.9693 96.93%
OATP1B3 inhibitior + 0.9668 96.68%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9766 97.66%
P-glycoprotein inhibitior - 0.9868 98.68%
P-glycoprotein substrate - 0.9763 97.63%
CYP3A4 substrate - 0.6918 69.18%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.7604 76.04%
CYP3A4 inhibition - 0.9841 98.41%
CYP2C9 inhibition - 0.9496 94.96%
CYP2C19 inhibition - 0.9059 90.59%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8961 89.61%
CYP2C8 inhibition - 0.9857 98.57%
CYP inhibitory promiscuity - 0.9766 97.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9026 90.26%
Carcinogenicity (trinary) Non-required 0.7330 73.30%
Eye corrosion - 0.9782 97.82%
Eye irritation + 0.8392 83.92%
Skin irritation - 0.6455 64.55%
Skin corrosion - 0.9096 90.96%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8223 82.23%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8248 82.48%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5752 57.52%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6868 68.68%
Acute Oral Toxicity (c) III 0.5021 50.21%
Estrogen receptor binding - 0.9648 96.48%
Androgen receptor binding - 0.9087 90.87%
Thyroid receptor binding - 0.8220 82.20%
Glucocorticoid receptor binding - 0.8849 88.49%
Aromatase binding - 0.8648 86.48%
PPAR gamma - 0.7676 76.76%
Honey bee toxicity - 0.8555 85.55%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.9208 92.08%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.84% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.92% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.19% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.48% 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.
There are no matching plants.

Cross-Links

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PubChem 360229
LOTUS LTS0145633
wikiData Q105249708