Euphornin J - Compound Card

Euphornin J

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Euphornin J

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CO[C@@H]1[C@H](OC(=O)/C(=C\C)/C)/C(=C/[C@]23O[C@]3(C(=O)[C@@H]([C@@H]([C@@H]3[C@H]1C3(C)C)O)C)C[C@@H]([C@@H]2O)C)/C
InChI InChI=1S/C26H38O7/c1-9-12(2)23(30)32-19-13(3)10-25-21(28)14(4)11-26(25,33-25)22(29)15(5)18(27)16-17(20(19)31-8)24(16,6)7/h9-10,14-21,27-28H,11H2,1-8H3/b12-9-,13-10+/t14-,15+,16-,17+,18-,19+,20-,21-,25-,26-/m0/s1
InChIKey BIIDYFNATFTPQL-OXGXWMBYSA-N
Formula C26H38O7
HBA 7
HBD 2
MW 462.58
Rotatable Bonds 3
TPSA 105.59
LogP 2.59
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.77
Exact Mass 462.26
Number of Lipinski Rule Violations 0
# 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: 102341107

No compound-protein relationship available.

Structure

SMILES: C1CCC(C123)(O3)C=CCCC4C(C4)CCC2=O

Level: 0

Mol. Weight: 462.58 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.13
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.700
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.72

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.420
Plasma Protein Binding
54.94
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-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
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
12.950
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.260
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.550
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.700
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
-118.050
Rat (Acute)
4.980
Rat (Chronic Oral)
2.230
Fathead Minnow
4.020
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
437.660
Hydration Free Energy
-2.730
Log(D) at pH=7.4
2.370
Log(P)
3.31
Log S
-3.9
Log(Vapor Pressure)
-8.05
Melting Point
153.48
pKa Acid
4.79
pKa Basic
2.39
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8045
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8045
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7674
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7674
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7436
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7436
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7411
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7411
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7186
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7186
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7060
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7060
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7019
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7019

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