Apiitol

Details

• Internal ID: 8915811c-312b-4543-912e-12815cf739a9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
• IUPAC Name: 2-(hydroxymethyl)butane-1,2,3,4-tetrol
• SMILES (Canonical): C(C(C(CO)(CO)O)O)O
• SMILES (Isomeric): C(C(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
• InChI Key: SDXWEZQDLHNYFR-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

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

Synonyms

• 2-(hydroxymethyl)butane-1,2,3,4-tetrol
• 89615-91-8
• CHEBI:48310
• DTXSID30579714
• (3R)-Hydroxymethylbutane-1,2,3,4-tetrol
• L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol
• (+)-(3R)-Hydroxymethylbutane-1,2,3,4-tetrol
• Q27121135

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Glehnia littoralis

Cross-Links

• PubChem: 15927667
• LOTUS: LTS0233165
• wikiData: Q27121135