Euphoscopin L - Compound Card

Euphoscopin L

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Euphoscopin L

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CC(=O)O[C@@H]1C[C@@H](OC(=O)C)C(C)(C)/C=C/[C@@H]([C@H]([C@@]2([C@@H](/C=C/1\C)[C@@H](OC(=O)c1ccccc1)[C@@H](C2)C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C35H46O10/c1-20-15-16-34(8,9)30(42-24(5)37)18-29(41-23(4)36)21(2)17-28-31(44-33(40)27-13-11-10-12-14-27)22(3)19-35(28,45-26(7)39)32(20)43-25(6)38/h10-17,20,22,28-32H,18-19H2,1-9H3/b16-15+,21-17+/t20-,22+,28-,29+,30+,31-,32+,35+/m0/s1
InChIKey FZKCYZNAORCYGO-YJKPJJMFSA-N
Formula C35H46O10
HBA 10
HBD 0
MW 626.74
Rotatable Bonds 6
TPSA 131.5
LogP 5.53
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 45
Formal Charge 0
Fraction CSP3 0.57
Exact Mass 626.31
Number of Lipinski Rule Violations 2
# 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: 70697736
Chebi: 65886
Metabolights: MTBLC65886
CPRiL: 449300
Structure

SMILES: c1ccccc1C(=O)OC2CCC(C23)CCC=CCCCCC=C3

Level: 1

Mol. Weight: 626.74 g/mol

Structure

SMILES: C1CCC(C12)CCC=CCCCCC=C2

Level: 0

Mol. Weight: 626.74 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 626.74 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.5
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.66
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
5.07

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.63
Plasma Protein Binding
97.15
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
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
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
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
0.88
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.87
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.91
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
-14448.78
Rat (Acute)
3.53
Rat (Chronic Oral)
2.29
Fathead Minnow
38.94
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
220.68
Hydration Free Energy
-2.92
Log(D) at pH=7.4
3.57
Log(P)
6.59
Log S
-5.85
Log(Vapor Pressure)
-10.98
Melting Point
124.04
pKa Acid
10.38
pKa Basic
2.44
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 0.8762
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 3 0.8762
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8067
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8067
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7668
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7668
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7580
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7580
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7416
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7416
Carbonic anhydrase 4 Q64444 CAH4_MOUSE Mus musculus 2 0.7152
Carbonic anhydrase 4 Q64444 CAH4_MOUSE Mus musculus 2 0.7152
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7105
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7105
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7102
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7102
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7082
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7082
Chymotrypsinogen A P00766 CTRA_BOVIN Bos taurus 3 0.7026
Chymotrypsinogen A P00766 CTRA_BOVIN Bos taurus 3 0.7026

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