2,5-O-dimethylembelin - Compound Card

2,5-O-dimethylembelin

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2,5-O-dimethylembelin

Structure
Zoomed Structure
  • Family: Plantae - Primulaceae
  • Kingdom: Plantae
  • Class: Benzoquinone
Canonical Smiles CCCCCCCCCCCC1=C(OC)C(=O)C=C(C1=O)OC
InChI InChI=1S/C19H30O4/c1-4-5-6-7-8-9-10-11-12-13-15-18(21)17(22-2)14-16(20)19(15)23-3/h14H,4-13H2,1-3H3
InChIKey AUSJVHOZNUUITQ-UHFFFAOYSA-N
Formula C19H30O4
HBA 4
HBD 0
MW 322.45
Rotatable Bonds 12
TPSA 52.6
LogP 4.49
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.68
Exact Mass 322.21
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Embelia schimperi Primulaceae Plantae 2595069

Showing of synonyms

  • Hussein G, Miyashiro H, et al. (2000). Inhibitory effects of sudanese medicinal plant extracts on hepatitis C virus (HCV) protease. Phytotherapy Research,2000,14(7),510-516. [View] [PubMed]
Pubchem: 5086864
Nmrshiftdb2: 70021253
Bindingdb: 50078865

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 322.45 g/mol

Antiviral

Absorption

Caco-2 (logPapp)
-4.81
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.3
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.96

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.35
Plasma Protein Binding
31.89
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
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
6.09
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.79
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.67
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
7.03
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
Toxic
T. Pyriformis
5.47
Rat (Acute)
1.93
Rat (Chronic Oral)
2.52
Fathead Minnow
4.32
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
358.85
Hydration Free Energy
-5.69
Log(D) at pH=7.4
4.28
Log(P)
5.74
Log S
-4.3
Log(Vapor Pressure)
-5.72
Melting Point
41.03
pKa Acid
7.02
pKa Basic
4.2
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7741
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7741
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7720
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7720
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7491
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7491
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7424
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7424
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7282
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7282

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