Euphohelioscopin A - Compound Card

Euphohelioscopin A

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Euphohelioscopin A

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CCC/C=C/C=C/C(=O)O[C@@H]1C[C@H]2[C@H](C2(C)C)/C=C(\C(=O)[C@@]2([C@@H](/C=C\1/C)[C@@H](O)[C@@H](C2)C)OC(=O)C)/C
InChI InChI=1S/C30H42O6/c1-8-9-10-11-12-13-26(32)35-25-16-23-22(29(23,6)7)15-19(3)28(34)30(36-21(5)31)17-20(4)27(33)24(30)14-18(25)2/h10-15,20,22-25,27,33H,8-9,16-17H2,1-7H3/b11-10+,13-12+,18-14-,19-15-/t20-,22-,23+,24+,25-,27+,30-/m1/s1
InChIKey LVWCGFQTAFKQBI-LHKTWTHKSA-N
Formula C30H42O6
HBA 6
HBD 1
MW 498.66
Rotatable Bonds 6
TPSA 89.9
LogP 5.27
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 36
Formal Charge 0
Fraction CSP3 0.63
Exact Mass 498.3
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: 101831570
CPRiL: 232131
Structure

SMILES: C12C(C1)CCC=CC3C(CCC3)C(=O)C=C2

Level: 0

Mol. Weight: 498.66 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.44
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.72
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.48

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.32
Plasma Protein Binding
96.16
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
Substrate
CYP 2C9 Inhibitor
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
8.2
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.05
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.53
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.75
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-293.48
Rat (Acute)
3.39
Rat (Chronic Oral)
2.34
Fathead Minnow
4.6
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
443.93
Hydration Free Energy
-2.89
Log(D) at pH=7.4
4.6
Log(P)
6.24
Log S
-5.69
Log(Vapor Pressure)
-7.86
Melting Point
126.34
pKa Acid
9.03
pKa Basic
3.45
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8248
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8248
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7040
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7040

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