Euphohelin B - Compound Card

Euphohelin B

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Euphohelin B

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@@H](O)[C@@H]2O[C@]3([C@@H]([C@@H]4[C@]1(C)O4)[C@@H](OC(=O)c1ccccc1)[C@H](C3)C)[C@H]([C@@H]2C)O
InChI InChI=1S/C31H42O10/c1-15-14-31-22(23(15)39-28(36)19-11-9-8-10-12-19)27-30(7,41-27)21(38-18(4)33)13-20(37-17(3)32)29(5,6)26(35)24(40-31)16(2)25(31)34/h8-12,15-16,20-27,34-35H,13-14H2,1-7H3/t15-,16+,20+,21+,22+,23-,24+,25-,26-,27+,30+,31+/m0/s1
InChIKey AJWCYHXAGRQFMF-ZVEGZMIISA-N
Formula C31H42O10
HBA 10
HBD 2
MW 574.67
Rotatable Bonds 4
TPSA 141.12
LogP 2.81
Number Rings 5
Number Aromatic Rings 1
Heavy Atom Count 41
Formal Charge 0
Fraction CSP3 0.71
Exact Mass 574.28
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: 101982333

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OC(CC2)C(C234)C5C(O5)CCCCCC(O4)CC3

Level: 1

Mol. Weight: 574.67 g/mol

Structure

SMILES: C1CCC(C123)C4C(O4)CCCCCC(O3)CC2

Level: 0

Mol. Weight: 574.67 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 574.67 g/mol

Antitumor

Absorption

Caco-2 (logPapp)
-5.09
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.61
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.54

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.67
Plasma Protein Binding
70.96
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.72
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.51
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.49
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.59
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
-4896.86
Rat (Acute)
4.85
Rat (Chronic Oral)
2.43
Fathead Minnow
15.2
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
397.17
Hydration Free Energy
-2.92
Log(D) at pH=7.4
2.3
Log(P)
3.32
Log S
-4.52
Log(Vapor Pressure)
-9.48
Melting Point
153.82
pKa Acid
6.13
pKa Basic
0.57
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7121
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7121
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7048
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7048
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7046
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7046

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