Galacturonic acid - Compound Card

Galacturonic acid

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Galacturonic acid

Structure
Zoomed Structure
  • Family: Plantae - Bignoniaceae
  • Kingdom: Plantae
  • Class: Sugar
Canonical Smiles OC1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)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)/t1-,2+,3+,4-,6?/m0/s1
InChIKey AEMOLEFTQBMNLQ-YMDCURPLSA-N
Formula C6H10O7
HBA 6
HBD 5
MW 194.14
Rotatable Bonds 1
TPSA 127.45
LogP -3.13
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 0.83
Exact Mass 194.04
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Spathodea campanulata Bignoniaceae Plantae 211926

Showing of synonyms

  • Niyonzima G, Laekeman G, et al. (1999). Hypoglycemic, anticomplement and anti-HIV activities of Spathodea campanulata stem bark. Phytomedicine,1999,6(1),45-49. [View] [PubMed]
Pubchem: 439215
Kegg Ligand: C00333
Chebi: 4153
Nmrshiftdb2: 60020217
Metabolights: MTBLC4153
CPRiL: 73755
Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 194.14 g/mol

Anti-hiv

Absorption

Caco-2 (logPapp)
-5.39
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.95
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.71

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.34
Plasma Protein Binding
38.13
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
2.68
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.58
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
2.45
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.41
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-2.27
Rat (Acute)
1.07
Rat (Chronic Oral)
3.14
Fathead Minnow
1.89
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
411.47
Hydration Free Energy
-22.91
Log(D) at pH=7.4
-3.55
Log(P)
-2.67
Log S
-0.02
Log(Vapor Pressure)
-13.28
Melting Point
159.77
pKa Acid
3.71
pKa Basic
5.79
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
2-dehydro-3-deoxyphosphooctonate aldolase P0A715 KDSA_ECOLI Escherichia coli 3 0.8904
2-dehydro-3-deoxyphosphooctonate aldolase P0A715 KDSA_ECOLI Escherichia coli 3 0.8904
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8801
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8801
3-dehydroquinate dehydratase P9WPX7 AROQ_MYCTU Mycobacterium tuberculosis 3 0.8782
3-dehydroquinate dehydratase P9WPX7 AROQ_MYCTU Mycobacterium tuberculosis 3 0.8782
Shikimate kinase P9WPY3 AROK_MYCTU Mycobacterium tuberculosis 3 0.8394
Shikimate kinase P9WPY3 AROK_MYCTU Mycobacterium tuberculosis 3 0.8394
Ornithine transcarbamylase, mitochondrial P00480 OTC_HUMAN Homo sapiens 3 0.7607
Ornithine transcarbamylase, mitochondrial P00480 OTC_HUMAN Homo sapiens 3 0.7607
Putative choline kinase Q5CUP2 Q5CUP2_CRYPI Cryptosporidium parvum 3 0.7525
Putative choline kinase Q5CUP2 Q5CUP2_CRYPI Cryptosporidium parvum 3 0.7525
Shikimate dehydrogenase (NADP(+)) P56119 AROE_HELPY Helicobacter pylori 3 0.7188
Shikimate dehydrogenase (NADP(+)) P56119 AROE_HELPY Helicobacter pylori 3 0.7188
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7060
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7060
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 3 0.7024
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 3 0.7024
Ficolin-2 Q15485 FCN2_HUMAN Homo sapiens 3 0.7022
Ficolin-2 Q15485 FCN2_HUMAN Homo sapiens 3 0.7022

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