Epieuphoscopin B - Compound Card

Epieuphoscopin B

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Epieuphoscopin B

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CCC(=O)O[C@H]1[C@H](C)C[C@]2([C@H]1/C=C(\C)/[C@H](OC(=O)C)CC(=O)C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C
InChI InChI=1S/C29H42O9/c1-10-25(34)37-26-18(4)15-29(38-21(7)32)22(26)13-17(3)23(35-19(5)30)14-24(33)28(8,9)12-11-16(2)27(29)36-20(6)31/h11-13,16,18,22-23,26-27H,10,14-15H2,1-9H3/b12-11+,17-13+/t16-,18+,22-,23+,26-,27+,29+/m0/s1
InChIKey VGIGXDLSXHTPCM-TWBGHHOVSA-N
Formula C29H42O9
HBA 9
HBD 0
MW 534.65
Rotatable Bonds 5
TPSA 122.27
LogP 4.27
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 38
Formal Charge 0
Fraction CSP3 0.69
Exact Mass 534.28
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Euphorbia helioscopia Euphorbiaceae Plantae 154990

Showing of synonyms

  • Mohamed AH, Hegazy MF, et al. (2012). Euphorbia helioscopia: Chemical constituents and biological activities. International Journal of Phytopharmacology,2012,3(1),78-90. [View]
Pubchem: 162817275

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC=CCC(=O)CCC=C2

Level: 0

Mol. Weight: 534.65 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.52
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.74
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.02

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.5
Plasma Protein Binding
82.89
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.78
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.02
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.01
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.51
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Toxic
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-390.54
Rat (Acute)
2.7
Rat (Chronic Oral)
2.19
Fathead Minnow
5.0
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
425.71
Hydration Free Energy
-2.75
Log(D) at pH=7.4
2.28
Log(P)
4.6
Log S
-4.93
Log(Vapor Pressure)
-7.92
Melting Point
117.2
pKa Acid
10.64
pKa Basic
2.71
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.9693
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.9693
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7052
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7052

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