Euphoscopin D - Compound Card

Euphoscopin D

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Euphoscopin D

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CC(=O)O[C@@H]1[C@H](C)/C=C\C(C)(C)C(=O)CC(=O)/C(=C\[C@@H]2[C@]1(OC(=O)C)C[C@H]([C@@H]2OC(=O)c1ccccc1)C)/C
InChI InChI=1S/C31H38O8/c1-18-13-14-30(6,7)26(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24,27-28H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20-,24+,27+,28-,31-/m1/s1
InChIKey NASWNOUOFKORGJ-BPIAZMPISA-N
Formula C31H38O8
HBA 8
HBD 0
MW 538.64
Rotatable Bonds 4
TPSA 113.04
LogP 4.81
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 39
Formal Charge 0
Fraction CSP3 0.52
Exact Mass 538.26
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: 101831565

No compound-protein relationship available.

Structure

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

Level: 1

Mol. Weight: 538.64 g/mol

Structure

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

Level: 0

Mol. Weight: 538.64 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 538.64 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.55
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.67
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.96

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.74
Plasma Protein Binding
102.18
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
8.89
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.16
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.94
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.12
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
-1046.89
Rat (Acute)
3.05
Rat (Chronic Oral)
2.56
Fathead Minnow
6.92
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
455.71
Hydration Free Energy
-2.81
Log(D) at pH=7.4
3.16
Log(P)
5.16
Log S
-5.29
Log(Vapor Pressure)
-7.81
Melting Point
134.89
pKa Acid
8.12
pKa Basic
2.35
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 3 0.8166
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 3 0.8166
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7552
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7552
Class B acid phosphatase Q540U1 APHA_SALTM Salmonella typhimurium 2 0.7517
Class B acid phosphatase Q540U1 APHA_SALTM Salmonella typhimurium 2 0.7517
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7486
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7486
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7429
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7429
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7371
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7371
Acetyl-CoA carboxylase 2 O00763 ACACB_HUMAN Homo sapiens 4 0.7306
Acetyl-CoA carboxylase 2 O00763 ACACB_HUMAN Homo sapiens 4 0.7306
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.7255
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.7255
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 2 0.7210
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 2 0.7210
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7196
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7196
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7163
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7163
Carbonic anhydrase 4 Q64444 CAH4_MOUSE Mus musculus 2 0.7134
Carbonic anhydrase 4 Q64444 CAH4_MOUSE Mus musculus 2 0.7134
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7108
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7108
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7108
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7108
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7102
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7102

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