(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal

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	3d489294-834d-4e08-b5fc-1745db480e43
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
IUPAC Name	(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal
SMILES (Canonical)	C(C(C(C(C=O)O)O)O)O
SMILES (Isomeric)	C([C@@H]([C@@H]([C@H](C=O)O)O)O)O
InChI	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1
InChI Key	PYMYPHUHKUWMLA-VAYJURFESA-N
Popularity	23,455 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₁₀O₅
Molecular Weight	150.13 g/mol
Exact Mass	150.05282342 g/mol
Topological Polar Surface Area (TPSA)	98.00 Å²
XlogP	-2.30
Atomic LogP (AlogP)	-2.74
H-Bond Acceptor	5
H-Bond Donor	4
Rotatable Bonds	4

Synonyms

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5328-37-0

(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal

DL-Arabinose

aldehydo-L-arabinose

Pectinose

Arabinose, L-

Arabinose,l

FEMA No. 3255

147-81-9

aldehydo-L-arabino-pentose

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4790	47.90%
Caco-2	-	0.9394	93.94%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6838	68.38%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9577	95.77%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9660	96.60%
P-glycoprotein inhibitior	-	0.9801	98.01%
P-glycoprotein substrate	-	0.9780	97.80%
CYP3A4 substrate	-	0.7324	73.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7995	79.95%
CYP3A4 inhibition	-	0.9065	90.65%
CYP2C9 inhibition	-	0.9411	94.11%
CYP2C19 inhibition	-	0.9420	94.20%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	-	0.8505	85.05%
CYP2C8 inhibition	-	0.9928	99.28%
CYP inhibitory promiscuity	-	0.9652	96.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7860	78.60%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9494	94.94%
Skin irritation	-	0.7107	71.07%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7233	72.33%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.9302	93.02%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5483	54.83%
Acute Oral Toxicity (c)	IV	0.6209	62.09%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.8810	88.10%
Thyroid receptor binding	-	0.7068	70.68%
Glucocorticoid receptor binding	-	0.7234	72.34%
Aromatase binding	-	0.8635	86.35%
PPAR gamma	-	0.9008	90.08%
Honey bee toxicity	-	0.9614	96.14%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.9900	99.00%
Fish aquatic toxicity	-	0.9544	95.44%

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	88.38%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.31%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.36%	97.29%
CHEMBL2581	P07339	Cathepsin D	80.72%	98.95%

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.