Euphohelioscopin C - Compound Card

Euphohelioscopin C

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Euphohelioscopin C

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@@H](O)C(=C)C(=O)[C@@]2([C@@H](/C=C/1\C)[C@@H](O)[C@@H](C2)C)OC(=O)C
InChI InChI=1S/C30H42O7/c1-8-9-10-11-12-13-24(32)36-23-15-21-25(29(21,6)7)27(34)19(4)28(35)30(37-20(5)31)16-18(3)26(33)22(30)14-17(23)2/h10-14,18,21-23,25-27,33-34H,4,8-9,15-16H2,1-3,5-7H3/b11-10-,13-12+,17-14+/t18-,21+,22+,23-,25+,26+,27+,30-/m1/s1
InChIKey YFOHYGYAAZXXFL-YARMFWEBSA-N
Formula C30H42O7
HBA 7
HBD 2
MW 514.66
Rotatable Bonds 6
TPSA 110.13
LogP 4.24
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.63
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: 24865737
Nmrshiftdb2: 70044417

No compound-protein relationship available.

Structure

SMILES: C=C(C1)C(=O)C(CCC2)C2C=CCCC(C13)C3

Level: 0

Mol. Weight: 514.66 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.64
Human Oral Bioavailability 20%
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
-2.56

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.92
Plasma Protein Binding
96.09
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
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.52
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.98
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.58
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
8.15
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
-461.73
Rat (Acute)
4.32
Rat (Chronic Oral)
2.68
Fathead Minnow
4.46
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
442.4
Hydration Free Energy
-2.83
Log(D) at pH=7.4
3.99
Log(P)
5.6
Log S
-4.93
Log(Vapor Pressure)
-8.63
Melting Point
138.73
pKa Acid
7.82
pKa Basic
2.9
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 0.7695
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7695
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7149
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7149
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7118
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7118

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