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Euphohelin E
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | CC(=O)O[C@@H]1C[C@@H](OC(=O)C)C(C)(C)[C@@H](O)[C@@H]2O[C@]3([C@@H]([C@@H]4[C@]1(C)O4)[C@@H](OC(=O)c1ccccc1)[C@H](C3)C)C(=O)[C@H]2C |
|---|---|
| InChI | InChI=1S/C31H40O10/c1-15-14-31-22(23(15)39-28(36)19-11-9-8-10-12-19)27-30(7,41-27)21(38-18(4)33)13-20(37-17(3)32)29(5,6)26(35)24(40-31)16(2)25(31)34/h8-12,15-16,20-24,26-27,35H,13-14H2,1-7H3/t15-,16-,20+,21+,22+,23-,24+,26-,27+,30+,31+/m0/s1 |
| InChIKey | QDVFBKSBZKWYFT-GRMMTJMMSA-N |
| Formula | C31H40O10 |
| HBA | 10 |
| HBD | 1 |
| MW | 572.65 |
| Rotatable Bonds | 4 |
| TPSA | 137.96 |
| LogP | 3.02 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.68 |
| Exact Mass | 572.26 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia helioscopia | Euphorbiaceae | Plantae | 154990 |
Showing of synonyms
Euphohelin E
- 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:
101586389
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(CC2)C(C234)C5C(O5)CCCCCC(O4)CC3=O
Level: 1
Mol. Weight: 572.65 g/mol
SMILES: C1CCC(C123)C4C(O4)CCCCCC(O3)CC2=O
Level: 0
Mol. Weight: 572.65 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 572.65 g/mol
Antitumor
Absorption
- Caco-2 (logPapp)
- -5.1
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.59
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 0.57
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.61
- Plasma Protein Binding
- 69.3
- 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
- Non-Inhibitor
Excretion
- Clearance
- 12.26
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.57
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.59
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.57
- 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
- -4897.63
- Rat (Acute)
- 5.32
- Rat (Chronic Oral)
- 2.34
- Fathead Minnow
- 15.84
- 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
- 399.31
- Hydration Free Energy
- -2.91
- Log(D) at pH=7.4
- 2.43
- Log(P)
- 3.34
- Log S
- -4.67
- Log(Vapor Pressure)
- -9.49
- Melting Point
- 144.86
- pKa Acid
- 5.71
- pKa Basic
- 0.78