2,5-dimethyl-7-hydroxychromone - Compound Card

2,5-dimethyl-7-hydroxychromone

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2,5-dimethyl-7-hydroxychromone

Structure
Zoomed Structure
  • Family: Fungi - Trichocomaceae
  • Kingdom: Fungi
  • Class: Quinone
    • Subclass: Anthrone
Canonical Smiles CC1=CC(=O)[C@H]2[C@@H](O1)C(=C(C=C2O)O)Cl
InChI InChI=1S/C10H9ClO4/c1-4-2-5(12)8-6(13)3-7(14)9(11)10(8)15-4/h2-3,8,10,13-14H,1H3/t8-,10-/m1/s1
InChIKey AEMYCMRXLHEPGK-PSASIEDQSA-N
Formula C10H9ClO4
HBA 4
HBD 2
MW 228.63
Rotatable Bonds 0
TPSA 66.76
LogP 1.94
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 15
Formal Charge 0
Fraction CSP3 0.3
Exact Mass 228.02
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Penicillium species Trichocomaceae Fungi 5073

Showing of synonyms

  • Aly AH, Debbab A, et al. (2011). NF kappa B inhibitors and antitrypanosomal metabolites from endophytic fungus Penicillium sp. isolated from Limonium tubiflorum. Bioorganic and Medicinal Chemistry,2011,19(1),414-421. [View] [PubMed]
Pubchem: 163047235
Nmrshiftdb2: 80008154

No compound-protein relationship available.

Structure

SMILES: O=C1C=COC(C12)C=CC=C2

Level: 0

Mol. Weight: 228.63 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.05
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.42
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.79

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.35
Plasma Protein Binding
29.55
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
3.92
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.0
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.62
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.14
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
2.24
Rat (Acute)
2.57
Rat (Chronic Oral)
2.31
Fathead Minnow
3.93
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
334.16
Hydration Free Energy
-12.47
Log(D) at pH=7.4
-0.21
Log(P)
0.86
Log S
-2.05
Log(Vapor Pressure)
-6.86
Melting Point
181.23
pKa Acid
4.95
pKa Basic
3.58
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9401
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9401
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 3 0.8667
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 3 0.8667
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.8633
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.8633
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7996
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7996
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7736
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7736
Regulatory protein SdiA P07026 SDIA_ECOLI Escherichia coli 3 0.7406
Regulatory protein SdiA P07026 SDIA_ECOLI Escherichia coli 3 0.7406
Putative choline kinase Q5CUP2 Q5CUP2_CRYPI Cryptosporidium parvum 3 0.7275
Putative choline kinase Q5CUP2 Q5CUP2_CRYPI Cryptosporidium parvum 3 0.7275
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7142
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7142

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