Kelletinin I

Details

• Internal ID: 26514709-500f-4985-a2f9-723665dd8866
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(2S,3R)-2,3,4-tris[(4-hydroxybenzoyl)oxy]butyl] 4-hydroxybenzoate
• InChI: InChI=1S/C32H26O12/c33-23-9-1-19(2-10-23)29(37)41-17-27(43-31(39)21-5-13-25(35)14-6-21)28(44-32(40)22-7-15-26(36)16-8-22)18-42-30(38)20-3-11-24(34)12-4-20/h1-16,27-28,33-36H,17-18H2/t27-,28+
• InChI Key: UFYXGHSICNSXJL-HNRBIFIRSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₆O₁₂
• Molecular Weight: 602.50 g/mol
• Exact Mass: 602.14242626 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 12
• H-Bond Donor: 4
• Rotatable Bonds: 11

Synonyms

• 87697-99-2
• [(2S,3R)-2,3,4-tris[(4-hydroxybenzoyl)oxy]butyl] 4-hydroxybenzoate
• Benzoic acid,4-hydroxy-, (2R,3S)-1,2,3,4-butanetetrayl ester, rel- (9CI)
• Benzoic acid, 4-hydroxy-, 1,2,3,4-butanetetrayl ester, (R*,S*)-
• Erythrityl tetrakis (4-hydroxybenzoate)
• DTXSID20236561
• AKOS040745945
• [Erythrityl tetrakis(p-hydroxybenzoate)]
• Benzoic acid, 4-hydroxy-, (2R,3S)-1,2,3,4-butanetetrayl ester, rel-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9346	93.46%
Caco-2	-	0.7965	79.65%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.9186	91.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9057	90.57%
OATP1B3 inhibitior	+	0.8559	85.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5445	54.45%
P-glycoprotein inhibitior	+	0.7863	78.63%
P-glycoprotein substrate	-	0.9387	93.87%
CYP3A4 substrate	-	0.6174	61.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.9083	90.83%
CYP2C9 inhibition	-	0.5591	55.91%
CYP2C19 inhibition	-	0.6442	64.42%
CYP2D6 inhibition	-	0.9238	92.38%
CYP1A2 inhibition	-	0.8872	88.72%
CYP2C8 inhibition	+	0.5728	57.28%
CYP inhibitory promiscuity	-	0.7525	75.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7797	77.97%
Carcinogenicity (trinary)	Non-required	0.5295	52.95%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.7011	70.11%
Skin irritation	-	0.8890	88.90%
Skin corrosion	-	0.9806	98.06%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8051	80.51%
Micronuclear	+	0.5234	52.34%
Hepatotoxicity	-	0.6074	60.74%
skin sensitisation	-	0.8273	82.73%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.4806	48.06%
Acute Oral Toxicity (c)	III	0.8235	82.35%
Estrogen receptor binding	+	0.7522	75.22%
Androgen receptor binding	+	0.7298	72.98%
Thyroid receptor binding	-	0.5611	56.11%
Glucocorticoid receptor binding	-	0.4658	46.58%
Aromatase binding	-	0.6908	69.08%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9115	91.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7050	70.50%
Fish aquatic toxicity	+	0.9749	97.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.43%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.86%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.25%	89.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.96%	100.00%
CHEMBL3194	P02766	Transthyretin	81.98%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.68%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73291
• LOTUS: LTS0161544
• wikiData: Q83118529