Euphohelin A - Compound Card

Euphohelin A

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Euphohelin 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@H]2O[C@]31C[C@@H]([C@@H]([C@@H]3[C@H]1O[C@]1(C)[C@@H](C[C@H](C([C@H]2O)(C)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)C
InChI InChI=1S/C33H44O11/c1-16-15-33-24(25(16)42-30(38)21-12-10-9-11-13-21)29-32(8,44-29)23(40-19(4)35)14-22(39-18(3)34)31(6,7)27(37)26(43-33)17(2)28(33)41-20(5)36/h9-13,16-17,22-29,37H,14-15H2,1-8H3/t16-,17-,22+,23+,24+,25-,26+,27-,28-,29+,32+,33+/m0/s1
InChIKey DIFHLIBNXISLHL-NIIXWSSRSA-N
Formula C33H44O11
HBA 11
HBD 1
MW 616.7
Rotatable Bonds 5
TPSA 147.19
LogP 3.39
Number Rings 5
Number Aromatic Rings 1
Heavy Atom Count 44
Formal Charge 0
Fraction CSP3 0.7
Exact Mass 616.29
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: 101982334

No compound-protein relationship available.

Structure

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

Level: 1

Mol. Weight: 616.7 g/mol

Structure

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

Level: 0

Mol. Weight: 616.7 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 616.7 g/mol

Antitumor

Absorption

Caco-2 (logPapp)
-5.05
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
Substrate
Skin Permeability
7.48

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.61
Plasma Protein Binding
69.11
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
11.78
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.84
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.6
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.77
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
-17893.47
Rat (Acute)
5.13
Rat (Chronic Oral)
2.34
Fathead Minnow
40.06
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
242.83
Hydration Free Energy
-2.92
Log(D) at pH=7.4
2.43
Log(P)
4.23
Log S
-4.88
Log(Vapor Pressure)
-9.55
Melting Point
130.59
pKa Acid
6.63
pKa Basic
-0.48
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.9500
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.9500
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.7639
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.7639
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7101
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7101

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