1-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentane-1,2,3,4,5-pentol

Details

• Internal ID: 0c288d76-9982-4631-8611-bddf0cae83fb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentane-1,2,3,4,5-pentol
• SMILES (Canonical): C(C1C(C(C(C(O1)C(C(C(C(CO)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)C(C(C(C(CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C11H22O10/c12-1-3(14)5(15)7(17)9(19)11-10(20)8(18)6(16)4(2-13)21-11/h3-20H,1-2H2
• InChI Key: FEVHTCAHSRXKCX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₁₀
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.12129689 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: -4.60
• Atomic LogP (AlogP): -5.74
• H-Bond Acceptor: 10
• H-Bond Donor: 9
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8930	89.30%
Caco-2	-	0.9416	94.16%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5964	59.64%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9835	98.35%
P-glycoprotein inhibitior	-	0.9269	92.69%
P-glycoprotein substrate	-	0.9491	94.91%
CYP3A4 substrate	-	0.5920	59.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7802	78.02%
CYP3A4 inhibition	-	0.9661	96.61%
CYP2C9 inhibition	-	0.9722	97.22%
CYP2C19 inhibition	-	0.9534	95.34%
CYP2D6 inhibition	-	0.9548	95.48%
CYP1A2 inhibition	-	0.9658	96.58%
CYP2C8 inhibition	-	0.9647	96.47%
CYP inhibitory promiscuity	-	0.9769	97.69%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6564	65.64%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9734	97.34%
Skin irritation	-	0.8369	83.69%
Skin corrosion	-	0.9542	95.42%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5613	56.13%
Micronuclear	-	0.8641	86.41%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8944	89.44%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	IV	0.4920	49.20%
Estrogen receptor binding	-	0.8224	82.24%
Androgen receptor binding	-	0.8131	81.31%
Thyroid receptor binding	+	0.6000	60.00%
Glucocorticoid receptor binding	-	0.7971	79.71%
Aromatase binding	+	0.5470	54.70%
PPAR gamma	-	0.5839	58.39%
Honey bee toxicity	-	0.8579	85.79%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.9751	97.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3589	P55263	Adenosine kinase	91.97%	98.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.87%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.20%	86.92%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.72%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.04%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	80.46%	94.73%

Plants that contains it

• Diospyros nigra

Cross-Links

• PubChem: 73069427
• LOTUS: LTS0198851
• wikiData: Q104994220