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Euphoscopin M
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | CC(=O)O[C@H]1/C(=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C[C@]2(OC(=O)C)C(=O)[C@@H](/C=C/C(C(=O)[C@H]1OC(=O)C)(C)C)C)C)/C |
|---|---|
| InChI | InChI=1S/C33H40O10/c1-18-14-15-32(7,8)30(38)28(41-22(5)35)27(40-21(4)34)19(2)16-25-26(42-31(39)24-12-10-9-11-13-24)20(3)17-33(25,29(18)37)43-23(6)36/h9-16,18,20,25-28H,17H2,1-8H3/b15-14+,19-16+/t18-,20-,25+,26+,27+,28+,33-/m1/s1 |
| InChIKey | KTYYUKJLUJGKMG-JFGBKWHQSA-N |
| Formula | C33H40O10 |
| HBA | 10 |
| HBD | 0 |
| MW | 596.67 |
| Rotatable Bonds | 5 |
| TPSA | 139.34 |
| LogP | 4.35 |
| Number Rings | 3 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.52 |
| Exact Mass | 596.26 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia helioscopia | Euphorbiaceae | Plantae | 154990 |
Showing of synonyms
Euphoscopin M
- Mohamed AH, Hegazy MF, et al. (2012). Euphorbia helioscopia: Chemical constituents and biological activities. International Journal of Phytopharmacology,2012,3(1),78-90. [View]
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC2CCC(C23)C(=O)CC=CCC(=O)CCC=C3
Level: 1
Mol. Weight: 596.67 g/mol
SMILES: C1CCC(C12)C=CCCC(=O)CC=CCC2=O
Level: 0
Mol. Weight: 596.67 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 596.67 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.69
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.6
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 0.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.52
- Plasma Protein Binding
- 103.19
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.51
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.23
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.16
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.51
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Toxic
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -6040.22
- Rat (Acute)
- 3.11
- Rat (Chronic Oral)
- 2.63
- Fathead Minnow
- 19.85
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 400.9
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.86
- Log(P)
- 4.7
- Log S
- -5.02
- Log(Vapor Pressure)
- -10.47
- Melting Point
- 159.57
- pKa Acid
- 7.68
- pKa Basic
- 0.94
No predicted protein targets found for this compound.