D-gulonate

Details

• Internal ID: f2cbc8dc-66ce-4a2c-a943-ed25e0bb53d4
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
• InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m1/s1
• InChI Key: RGHNJXZEOKUKBD-KKQCNMDGSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁O₇-
• Molecular Weight: 195.15 g/mol
• Exact Mass: 195.05047769 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -4.83
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

• D-Gulonic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7859	78.59%
Caco-2	-	0.9801	98.01%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6263	62.63%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9655	96.55%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9850	98.50%
P-glycoprotein inhibitior	-	0.9863	98.63%
P-glycoprotein substrate	-	0.9738	97.38%
CYP3A4 substrate	-	0.7379	73.79%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	-	0.9428	94.28%
CYP2C9 inhibition	-	0.9389	93.89%
CYP2C19 inhibition	-	0.9443	94.43%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8814	88.14%
CYP2C8 inhibition	-	0.9921	99.21%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7920	79.20%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9278	92.78%
Skin irritation	-	0.6723	67.23%
Skin corrosion	-	0.9150	91.50%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8225	82.25%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.9490	94.90%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.4738	47.38%
Acute Oral Toxicity (c)	IV	0.5560	55.60%
Estrogen receptor binding	-	0.8636	86.36%
Androgen receptor binding	-	0.8005	80.05%
Thyroid receptor binding	-	0.5749	57.49%
Glucocorticoid receptor binding	+	0.5482	54.82%
Aromatase binding	-	0.8933	89.33%
PPAR gamma	-	0.7812	78.12%
Honey bee toxicity	-	0.9672	96.72%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.9194	91.94%

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	98.08%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.49%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.09%	99.17%

Plants that contains it

• Centella asiatica

Cross-Links

• PubChem: 13767387
• NPASS: NPC304431