alpha-D-mannuronate

Details

• Internal ID: 5439a9bc-36d6-4f53-8c3e-067cfd3e624e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
• IUPAC Name: (2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
• SMILES (Canonical): C1(C(C(OC(C1O)O)C(=O)[O-])O)O
• SMILES (Isomeric): [C@@H]1([C@@H]([C@H](O[C@@H]([C@H]1O)O)C(=O)[O-])O)O
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6-/m0/s1
• InChI Key: AEMOLEFTQBMNLQ-BYHBOUFCSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₉O₇-
• Molecular Weight: 193.13 g/mol
• Exact Mass: 193.03482762 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -4.46
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• alpha-D-mannopyranuronate
• CHEBI:157625

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8282	82.82%
Caco-2	-	0.9635	96.35%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6006	60.06%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.9252	92.52%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9914	99.14%
P-glycoprotein inhibitior	-	0.9714	97.14%
P-glycoprotein substrate	-	0.9918	99.18%
CYP3A4 substrate	-	0.6421	64.21%
CYP2C9 substrate	-	0.8040	80.40%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	-	0.8611	86.11%
CYP2C9 inhibition	-	0.9700	97.00%
CYP2C19 inhibition	-	0.9705	97.05%
CYP2D6 inhibition	-	0.9626	96.26%
CYP1A2 inhibition	-	0.9442	94.42%
CYP2C8 inhibition	-	0.9690	96.90%
CYP inhibitory promiscuity	-	0.9754	97.54%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7493	74.93%
Eye corrosion	-	0.9462	94.62%
Eye irritation	-	0.9320	93.20%
Skin irritation	+	0.5846	58.46%
Skin corrosion	-	0.8973	89.73%
Ames mutagenesis	-	0.7347	73.47%
Human Ether-a-go-go-Related Gene inhibition	-	0.8487	84.87%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8796	87.96%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4853	48.53%
Acute Oral Toxicity (c)	III	0.4588	45.88%
Estrogen receptor binding	-	0.8214	82.14%
Androgen receptor binding	-	0.8045	80.45%
Thyroid receptor binding	-	0.6439	64.39%
Glucocorticoid receptor binding	-	0.8180	81.80%
Aromatase binding	-	0.8363	83.63%
PPAR gamma	-	0.7780	77.80%
Honey bee toxicity	-	0.7861	78.61%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.7213	72.13%

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	88.89%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.09%	96.09%

Plants that contains it

• Aloe vera
• Panax ginseng

Cross-Links

• PubChem: 25202643
• NPASS: NPC281767