Epieuphoscopin A - Compound Card

Epieuphoscopin A

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Epieuphoscopin A

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)C[C@H](/C(=C\[C@@H]2[C@]1(OC(=O)C)C[C@H]([C@@H]2OC(=O)c1ccccc1)C)/C)O
InChI InChI=1S/C31H40O8/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/h8-15,18,20,24-25,27-28,34H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20+,24-,25+,27-,28+,31+/m0/s1
InChIKey OQLAYVOSMBSWSF-GOYGWZLLSA-N
Formula C31H40O8
HBA 8
HBD 1
MW 540.65
Rotatable Bonds 4
TPSA 116.2
LogP 4.6
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 39
Formal Charge 0
Fraction CSP3 0.55
Exact Mass 540.27
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: 162979716

No compound-protein relationship available.

Structure

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

Level: 1

Mol. Weight: 540.65 g/mol

Structure

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

Level: 0

Mol. Weight: 540.65 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 540.65 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.68
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.7
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.12

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.69
Plasma Protein Binding
95.99
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
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.08
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.13
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.7
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.47
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
-1048.07
Rat (Acute)
3.73
Rat (Chronic Oral)
2.46
Fathead Minnow
6.52
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
443.14
Hydration Free Energy
-2.82
Log(D) at pH=7.4
3.29
Log(P)
5.04
Log S
-5.04
Log(Vapor Pressure)
-8.27
Melting Point
135.36
pKa Acid
8.63
pKa Basic
2.54
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7448
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7448
Carbonic anhydrase 4 Q64444 CAH4_MOUSE Mus musculus 2 0.7203
Carbonic anhydrase 4 Q64444 CAH4_MOUSE Mus musculus 2 0.7203
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7064
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7064

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