5-O-acetylembelin - Compound Card

5-O-acetylembelin

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5-O-acetylembelin

Structure
Zoomed Structure
  • Family: Plantae - Primulaceae
  • Kingdom: Plantae
  • Class: Benzoquinone
Canonical Smiles CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC(=O)C
InChI InChI=1S/C19H28O5/c1-3-4-5-6-7-8-9-10-11-12-15-18(22)16(21)13-17(19(15)23)24-14(2)20/h13,22H,3-12H2,1-2H3
InChIKey WVPYXPCOBXYDAL-UHFFFAOYSA-N
Formula C19H28O5
HBA 5
HBD 1
MW 336.43
Rotatable Bonds 11
TPSA 80.67
LogP 4.32
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.63
Exact Mass 336.19
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: 4984594
Nmrshiftdb2: 70021254

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 336.43 g/mol

Antiviral

Absorption

Caco-2 (logPapp)
-4.77
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.39
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.3

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.08
Plasma Protein Binding
34.17
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
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
6.3
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.3
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.82
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
7.01
Micronucleos
Safe
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
Safe
T. Pyriformis
5.35
Rat (Acute)
1.85
Rat (Chronic Oral)
2.51
Fathead Minnow
4.13
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
372.24
Hydration Free Energy
-7.93
Log(D) at pH=7.4
3.65
Log(P)
5.25
Log S
-4.23
Log(Vapor Pressure)
-7.01
Melting Point
69.9
pKa Acid
4.95
pKa Basic
4.14
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pyridoxal kinase, putative C4LVZ4 C4LVZ4_ENTHI Entamoeba histolytica 3 0.9759
Pyridoxal kinase, putative C4LVZ4 C4LVZ4_ENTHI Entamoeba histolytica 3 0.9759
3-hydroxy-3-methylglutaryl-coenzyme A reductase P13702 MVAA_PSEMV Pseudomonas mevalonii 3 0.8327
3-hydroxy-3-methylglutaryl-coenzyme A reductase P13702 MVAA_PSEMV Pseudomonas mevalonii 3 0.8327
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7529
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7529
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7427
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7427
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7234
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7234
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7176
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7176
Triosephosphate isomerase P00942 TPIS_YEAST Saccharomyces cerevisiae 2 0.7150
Triosephosphate isomerase P00942 TPIS_YEAST Saccharomyces cerevisiae 2 0.7150
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7094
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7094
Glucosamine-6-phosphate deaminase P0A759 NAGB_ECOLI Escherichia coli 3 0.7085
Glucosamine-6-phosphate deaminase P0A759 NAGB_ECOLI Escherichia coli 3 0.7085
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7080
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7080
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7069
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7069

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