Euphornin K - Compound Card

Euphornin K

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Euphornin K

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CC(=O)O[C@@H]1/C(=C/[C@]23O[C@@]3(C[C@@H]([C@@H]2OC(=O)C2(C)OC2C)C)C(=O)[C@@H]([C@@H]([C@@H]2[C@H]([C@@H]1OC(=O)C)C2(C)C)OC(=O)C)C)/C
InChI InChI=1S/C31H42O11/c1-13-11-31-26(40-27(36)29(10)16(4)41-29)14(2)12-30(31,42-31)25(35)15(3)23(38-18(6)33)20-21(28(20,8)9)24(39-19(7)34)22(13)37-17(5)32/h11,14-16,20-24,26H,12H2,1-10H3/b13-11+/t14-,15+,16?,20-,21+,22+,23-,24-,26-,29?,30-,31-/m0/s1
InChIKey BLMFPXJGDYVSTA-HKKLBXHASA-N
Formula C31H42O11
HBA 11
HBD 0
MW 590.67
Rotatable Bonds 5
TPSA 147.33
LogP 2.86
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 42
Formal Charge 0
Fraction CSP3 0.77
Exact Mass 590.27
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: 102341108

No compound-protein relationship available.

Structure

SMILES: O1CC1C(=O)OC(CC2)C(C234)(O4)C=CCCC5C(C5)CCC3=O

Level: 1

Mol. Weight: 590.67 g/mol

Structure

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

Level: 0

Mol. Weight: 590.67 g/mol

Structure

SMILES: C1CO1

Level: 0

Mol. Weight: 590.67 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.96
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.71
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.7

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.38
Plasma Protein Binding
53.06
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
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
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
12.2
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.86
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.91
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
7.38
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
-6862.49
Rat (Acute)
5.47
Rat (Chronic Oral)
2.31
Fathead Minnow
20.16
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
338.87
Hydration Free Energy
-2.92
Log(D) at pH=7.4
2.39
Log(P)
3.65
Log S
-4.83
Log(Vapor Pressure)
-10.65
Melting Point
133.9
pKa Acid
5.17
pKa Basic
0.05
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8760
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8760
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8101
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8101
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7803
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7803
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7779
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7779
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7402
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7402
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7313
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7313
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7287
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7287
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7076
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7076

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