D-Threitol

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	1ae2d9d9-819f-48ca-b7ba-7491d30a2353
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
IUPAC Name	(2R,3R)-butane-1,2,3,4-tetrol
SMILES (Canonical)	C(C(C(CO)O)O)O
SMILES (Isomeric)	C([C@H]([C@@H](CO)O)O)O
InChI	InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1
InChI Key	UNXHWFMMPAWVPI-QWWZWVQMSA-N
Popularity	360 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₁₀O₄
Molecular Weight	122.12 g/mol
Exact Mass	122.05790880 g/mol
Topological Polar Surface Area (TPSA)	80.90 Å²
XlogP	-2.30
Atomic LogP (AlogP)	-2.31
H-Bond Acceptor	4
H-Bond Donor	4
Rotatable Bonds	3

Synonyms

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Threitol

2418-52-2

(2R,3R)-butane-1,2,3,4-tetrol

D-threo-tetritol

Threitol, D-

7493-90-5

UNII-6DN82XBT5M

6DN82XBT5M

1,2,3,4-Butanetetrol, (2R,3R)-

1,2,3,4-Butanetetrol, (R-(R*,R*))-

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	-	0.6788	67.88%
Caco-2	-	0.9373	93.73%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6169	61.69%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9762	97.62%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9631	96.31%
P-glycoprotein inhibitior	-	0.9841	98.41%
P-glycoprotein substrate	-	0.9922	99.22%
CYP3A4 substrate	-	0.8381	83.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7541	75.41%
CYP3A4 inhibition	-	0.9348	93.48%
CYP2C9 inhibition	-	0.9264	92.64%
CYP2C19 inhibition	-	0.9061	90.61%
CYP2D6 inhibition	-	0.9328	93.28%
CYP1A2 inhibition	-	0.8171	81.71%
CYP2C8 inhibition	-	0.9975	99.75%
CYP inhibitory promiscuity	-	0.9548	95.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6643	66.43%
Eye corrosion	-	0.9835	98.35%
Eye irritation	+	0.6156	61.56%
Skin irritation	-	0.7716	77.16%
Skin corrosion	-	0.9703	97.03%
Ames mutagenesis	-	0.9883	98.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.5759	57.59%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7662	76.62%
skin sensitisation	-	0.9123	91.23%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6187	61.87%
Acute Oral Toxicity (c)	IV	0.6005	60.05%
Estrogen receptor binding	-	0.9392	93.92%
Androgen receptor binding	-	0.8679	86.79%
Thyroid receptor binding	-	0.8440	84.40%
Glucocorticoid receptor binding	-	0.8610	86.10%
Aromatase binding	-	0.8718	87.18%
PPAR gamma	-	0.9129	91.29%
Honey bee toxicity	-	0.9447	94.47%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.9395	93.95%

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	87.96%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.44%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.41%	97.29%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.69%	86.92%

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.

Anethum graveolens

Annona squamosa

Arabidopsis thaliana

Artemisia dracunculus

Colchicum macedonicum

Coprosma acerosa