Euphoscopin N - Compound Card

Euphoscopin N

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Euphoscopin N

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CC(=O)O[C@H]1/C(=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C[C@]2(OC(=O)C)C(=O)/C(=C\CC(C(=O)[C@H]1OC(=O)C)(C)C)/C)C)/C
InChI InChI=1S/C33H40O10/c1-18-14-15-32(7,8)30(38)28(41-22(5)35)27(40-21(4)34)19(2)16-25-26(42-31(39)24-12-10-9-11-13-24)20(3)17-33(25,29(18)37)43-23(6)36/h9-14,16,20,25-28H,15,17H2,1-8H3/b18-14-,19-16+/t20-,25+,26+,27+,28+,33-/m1/s1
InChIKey YCHJWRVSZGGWFE-MQFNCDSZSA-N
Formula C33H40O10
HBA 10
HBD 0
MW 596.67
Rotatable Bonds 5
TPSA 139.34
LogP 4.49
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 43
Formal Charge 0
Fraction CSP3 0.52
Exact Mass 596.26
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: 24865736
Nmrshiftdb2: 70044418

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OC2CCC(C23)C(=O)C=CCCC(=O)CCC=C3

Level: 1

Mol. Weight: 596.67 g/mol

Structure

SMILES: C1CCC(C12)C=CCCC(=O)CCC=CC2=O

Level: 0

Mol. Weight: 596.67 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 596.67 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.65
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.59
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.69

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.43
Plasma Protein Binding
102.4
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
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
10.71
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.01
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.2
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.56
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
Safe
T. Pyriformis
-6040.0
Rat (Acute)
3.11
Rat (Chronic Oral)
2.72
Fathead Minnow
19.51
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
404.01
Hydration Free Energy
-2.92
Log(D) at pH=7.4
3.11
Log(P)
4.85
Log S
-5.02
Log(Vapor Pressure)
-10.42
Melting Point
157.64
pKa Acid
8.26
pKa Basic
1.2
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
prolyl oligopeptidase Q9X6R4 Q9X6R4_AERCA Aeromonas caviae 3 0.8042
prolyl oligopeptidase Q9X6R4 Q9X6R4_AERCA Aeromonas caviae 3 0.8042
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7109
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7109
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7106
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7106
Acetyl-CoA carboxylase 2 O00763 ACACB_HUMAN Homo sapiens 4 0.7084
Acetyl-CoA carboxylase 2 O00763 ACACB_HUMAN Homo sapiens 4 0.7084

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