Euphohelioscopin B - Compound Card

Euphohelioscopin B

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Euphohelioscopin B

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CCC[C@@H]1O[C@@H]1/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/C30H42O7/c1-8-9-23-24(35-23)10-11-26(32)36-25-14-21-20(29(21,6)7)13-17(3)28(34)30(37-19(5)31)15-18(4)27(33)22(30)12-16(25)2/h10-13,18,20-25,27,33H,8-9,14-15H2,1-7H3/b11-10+,16-12+,17-13+/t18-,20-,21+,22+,23+,24-,25-,27+,30-/m1/s1
InChIKey DGJWKAHZGKAFHX-MTILKVFISA-N
Formula C30H42O7
HBA 7
HBD 1
MW 514.66
Rotatable Bonds 6
TPSA 102.43
LogP 4.48
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.7
Exact Mass 514.29
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: 101831571
Nmrshiftdb2: 70028406

No compound-protein relationship available.

Structure

SMILES: O1CC1C=CC(=O)OC(CC(C23)C2)C=CC4C(CCC4)C(=O)C=C3

Level: 1

Mol. Weight: 514.66 g/mol

Structure

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

Level: 0

Mol. Weight: 514.66 g/mol

Structure

SMILES: C1CO1

Level: 0

Mol. Weight: 514.66 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.08
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
-2.3

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.57
Plasma Protein Binding
63.74
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
13.56
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.28
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.5
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
8.01
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
Toxic
T. Pyriformis
-788.49
Rat (Acute)
4.69
Rat (Chronic Oral)
2.37
Fathead Minnow
5.46
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
451.63
Hydration Free Energy
-2.87
Log(D) at pH=7.4
4.15
Log(P)
5.07
Log S
-5.34
Log(Vapor Pressure)
-8.01
Melting Point
126.29
pKa Acid
5.92
pKa Basic
3.08
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8053
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8053
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 2 0.7016
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 2 0.7016

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