3-hydroxytoluquinone - Compound Card

3-hydroxytoluquinone

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3-hydroxytoluquinone

Structure
Zoomed Structure
  • Family: Fungi - Trichocomaceae
  • Kingdom: Fungi
  • Class: Quinone
    • Subclass: Toluquinone
Canonical Smiles O=C1C=CC(=O)C(=C1O)C
InChI InChI=1S/C7H6O3/c1-4-5(8)2-3-6(9)7(4)10/h2-3,10H,1H3
InChIKey CGINXMWZYDKDBX-UHFFFAOYSA-N
Formula C7H6O3
HBA 3
HBD 1
MW 138.12
Rotatable Bonds 0
TPSA 54.37
LogP 0.53
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 10
Formal Charge 0
Fraction CSP3 0.14
Exact Mass 138.03
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Aspergillus ochraceus Trichocomaceae Fungi 40380

Showing of synonyms

  • Attia E, Farouk H, et al. (2020). Antimicrobial and extracellular oxidative enzyme activities of endophytic fungi isolated from alfalfa (Medicago sativa) assisted by metabolic profiling. South African Journal of Botany,2020,134,156-162. [View]
Pubchem: 18779964

No compound-protein relationship available.

Structure

SMILES: O=C1C=CC(=O)C=C1

Level: 0

Mol. Weight: 138.12 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.42
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.43
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.99

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.26
Plasma Protein Binding
15.95
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
5.56
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.0
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.53
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.25
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
1.96
Rat (Acute)
2.64
Rat (Chronic Oral)
2.12
Fathead Minnow
3.7
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
281.54
Hydration Free Energy
-10.13
Log(D) at pH=7.4
0.3
Log(P)
0.37
Log S
-0.95
Log(Vapor Pressure)
-3.74
Melting Point
146.57
pKa Acid
5.17
pKa Basic
4.02
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 0.9558
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8923
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8623
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7299
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7236
Gibberellin receptor GID1 Q6L545 GID1_ORYSJ Oryza sativa subsp. japonica 3 0.7042

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