L-Apiitol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	e48f5ad3-0c56-4b43-a29c-71f0d82e6543
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
IUPAC Name	(3R)-2-(hydroxymethyl)butane-1,2,3,4-tetrol
SMILES (Canonical)	C(C(C(CO)(CO)O)O)O
SMILES (Isomeric)	C([C@H](C(CO)(CO)O)O)O
InChI	InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1
InChI Key	SDXWEZQDLHNYFR-SCSAIBSYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₅H₁₂O₅
Molecular Weight	152.15 g/mol
Exact Mass	152.06847348 g/mol
Topological Polar Surface Area (TPSA)	101.00 Å²
XlogP	-3.20
Atomic LogP (AlogP)	-2.94
H-Bond Acceptor	5
H-Bond Donor	5
Rotatable Bonds	4

Synonyms

Top

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

SCHEMBL918481

CHEBI:48307

(R)-2-(hydroxymethyl)erythritol

DTXSID601244592

(R)-2-(hydroxymethyl)-1,2,3,4-butanetetrol

(3R)-2-(Hydroxymethyl)-1,2,3,4-butanetetrol

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

Q27121134

217975-02-5

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6668	66.68%
Caco-2	-	0.9119	91.19%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6399	63.99%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9524	95.24%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9371	93.71%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.9793	97.93%
CYP3A4 substrate	-	0.7466	74.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7778	77.78%
CYP3A4 inhibition	-	0.9386	93.86%
CYP2C9 inhibition	-	0.8975	89.75%
CYP2C19 inhibition	-	0.8575	85.75%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	-	0.8172	81.72%
CYP2C8 inhibition	-	0.9880	98.80%
CYP inhibitory promiscuity	-	0.9506	95.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6337	63.37%
Eye corrosion	-	0.9875	98.75%
Eye irritation	+	0.5874	58.74%
Skin irritation	-	0.7900	79.00%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	-	0.8583	85.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.6347	63.47%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5412	54.12%
skin sensitisation	-	0.8891	88.91%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	IV	0.6217	62.17%
Estrogen receptor binding	-	0.9269	92.69%
Androgen receptor binding	-	0.8223	82.23%
Thyroid receptor binding	-	0.8154	81.54%
Glucocorticoid receptor binding	-	0.8402	84.02%
Aromatase binding	-	0.8510	85.10%
PPAR gamma	-	0.8655	86.55%
Honey bee toxicity	-	0.9018	90.18%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.9394	93.94%

Targets

Top

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	93.42%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.29%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.50%	97.29%

Plants that contains it

Top

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

Artemisia dracunculus

Colchicum macedonicum