alpha-D-mannuronate

Details

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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

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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

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alpha-D-mannopyranuronate
CHEBI:157625

2D Structure

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2D Structure of alpha-D-mannuronate

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Aloe vera
Panax ginseng

Cross-Links

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PubChem 25202643
NPASS NPC281767