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Aceneuramic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2eee0517-fdba-47c9-bf6f-3851da9fa813
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
IUPAC Name (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
SMILES (Canonical) CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)O)O
SMILES (Isomeric) CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
InChI Key KBGAYAKRZNYFFG-BOHATCBPSA-N
Popularity 6,718 references in papers

Physical and Chemical Properties

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Molecular Formula C11H19NO9
Molecular Weight 309.27 g/mol
Exact Mass 309.10598118 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -4.03
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
UX001
GZP2782OP0
DTXSID0050425
5-(Acetylamino)-3,5-Dideoxy-D-Glycero-D-Galacto-Non-2-Ulosonic Acid
(-)-5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulosonic acid
(2S,4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
83248-83-3
ketone form
acidum aceneuramicum
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Aceneuramic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7839 78.39%
Caco-2 - 0.9466 94.66%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7351 73.51%
OATP2B1 inhibitior - 0.8549 85.49%
OATP1B1 inhibitior + 0.9356 93.56%
OATP1B3 inhibitior + 0.8298 82.98%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9785 97.85%
P-glycoprotein inhibitior - 0.9543 95.43%
P-glycoprotein substrate - 0.7498 74.98%
CYP3A4 substrate - 0.5561 55.61%
CYP2C9 substrate - 0.7914 79.14%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition - 0.9547 95.47%
CYP2C9 inhibition - 0.9061 90.61%
CYP2C19 inhibition - 0.9471 94.71%
CYP2D6 inhibition - 0.9430 94.30%
CYP1A2 inhibition - 0.9309 93.09%
CYP2C8 inhibition - 0.9825 98.25%
CYP inhibitory promiscuity - 0.9816 98.16%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9211 92.11%
Carcinogenicity (trinary) Non-required 0.7646 76.46%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9524 95.24%
Skin irritation - 0.8426 84.26%
Skin corrosion - 0.9825 98.25%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6253 62.53%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.7696 76.96%
skin sensitisation - 0.9618 96.18%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.6830 68.30%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.7220 72.20%
Acute Oral Toxicity (c) III 0.5503 55.03%
Estrogen receptor binding - 0.5789 57.89%
Androgen receptor binding - 0.8511 85.11%
Thyroid receptor binding - 0.5524 55.24%
Glucocorticoid receptor binding - 0.4787 47.87%
Aromatase binding - 0.6918 69.18%
PPAR gamma - 0.7851 78.51%
Honey bee toxicity - 0.9542 95.42%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.8300 83.00%
Fish aquatic toxicity - 0.9597 95.97%

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 99.88% 83.82%
CHEMBL2581 P07339 Cathepsin D 93.62% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.58% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.27% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.34% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 81.96% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.84% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.45% 91.11%

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.
There are no matching plants.

Cross-Links

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PubChem 14017587
LOTUS LTS0073194
wikiData Q105593111