2-o-(beta-l-Arabinopyranosyl)-myo-inositol

Details

• Internal ID: f522feb5-4848-457a-b36d-f211f88334ce
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1S,4S,5R)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
• SMILES (Canonical): C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C(C([C@@H]2O)O)O)O)O)O)O)O
• InChI: InChI=1S/C11H20O10/c12-2-1-20-11(9(19)3(2)13)21-10-7(17)5(15)4(14)6(16)8(10)18/h2-19H,1H2/t2-,3-,4?,5-,6?,7+,8-,9+,10?,11+/m0/s1
• InChI Key: ZTUXXEBTGKCWOB-XUCWMJDWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₁₀
• Molecular Weight: 312.27 g/mol
• Exact Mass: 312.10564683 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: -5.20
• Atomic LogP (AlogP): -5.37
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8679	86.79%
Caco-2	-	0.9226	92.26%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6838	68.38%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9721	97.21%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9739	97.39%
P-glycoprotein inhibitior	-	0.9349	93.49%
P-glycoprotein substrate	-	0.9738	97.38%
CYP3A4 substrate	-	0.5867	58.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8314	83.14%
CYP3A4 inhibition	-	0.9617	96.17%
CYP2C9 inhibition	-	0.9520	95.20%
CYP2C19 inhibition	-	0.9461	94.61%
CYP2D6 inhibition	-	0.9389	93.89%
CYP1A2 inhibition	-	0.9534	95.34%
CYP2C8 inhibition	-	0.9608	96.08%
CYP inhibitory promiscuity	-	0.9453	94.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6606	66.06%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9643	96.43%
Skin irritation	-	0.8300	83.00%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5746	57.46%
Micronuclear	-	0.5741	57.41%
Hepatotoxicity	-	0.8697	86.97%
skin sensitisation	-	0.9244	92.44%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.7561	75.61%
Acute Oral Toxicity (c)	III	0.5107	51.07%
Estrogen receptor binding	-	0.8671	86.71%
Androgen receptor binding	-	0.8532	85.32%
Thyroid receptor binding	+	0.6628	66.28%
Glucocorticoid receptor binding	-	0.7280	72.80%
Aromatase binding	+	0.5441	54.41%
PPAR gamma	-	0.5430	54.30%
Honey bee toxicity	-	0.6282	62.82%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.8062	80.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.65%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.21%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.19%	92.94%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 13847519
• LOTUS: LTS0270922
• wikiData: Q105383246