Viboquercitol - Compound Card

Viboquercitol

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Viboquercitol

Structure
Zoomed Structure
  • Family: Plantae - Menispermaceae
  • Kingdom: Plantae
  • Class: Glycoside
Canonical Smiles O[C@@H]1C[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O
InChI InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1
InChIKey IMPKVMRTXBRHRB-TVIMKVIFSA-N
Formula C6H12O5
HBA 5
HBD 5
MW 164.16
Rotatable Bonds 0
TPSA 101.15
LogP -2.81
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 164.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Penianthus longifolius Menispermaceae Plantae 461618

Showing of synonyms

  • Djoumessi AK, Nono RN, et al. (2023). Constituents of the Stem Bark of Trichilia monadelpha (Thonn.) J. J. De Wilde (Meliaceae) and Their Antibacterial and Antiplasmodial Activities. Metabolites 2023, 13, 298. [View] [PubMed]
Pubchem: 441438
Nmrshiftdb2: 80024751
CPRiL: 359287
Structure

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 164.16 g/mol

Antimalarial

Absorption

Caco-2 (logPapp)
-5.15
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-2.4
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.43

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.49
Plasma Protein Binding
31.41
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
1.4
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.34
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
2.51
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.47
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
-3.03
Rat (Acute)
0.96
Rat (Chronic Oral)
2.77
Fathead Minnow
0.79
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
395.15
Hydration Free Energy
-23.16
Log(D) at pH=7.4
-2.34
Log(P)
-2.83
Log S
-0.14
Log(Vapor Pressure)
-10.59
Melting Point
163.86
pKa Acid
9.01
pKa Basic
3.46
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8515
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8348
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.8218
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8004
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7711
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.7463

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