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Euphohelin D
- 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(=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/C31H38O10/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/h8-12,15-16,20-24,27H,13-14H2,1-7H3/t15-,16-,20+,21+,22+,23-,24+,27+,30+,31+/m0/s1 |
| InChIKey | HHULRWORUWIEMF-OZCPJRKXSA-N |
| Formula | C31H38O10 |
| HBA | 10 |
| HBD | 0 |
| MW | 570.64 |
| Rotatable Bonds | 4 |
| TPSA | 134.8 |
| LogP | 3.23 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.65 |
| Exact Mass | 570.25 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia helioscopia | Euphorbiaceae | Plantae | 154990 |
Showing of synonyms
Euphohelin D
- 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)OC(CC2)C(C234)C5C(O5)CCCCC(=O)C(O4)CC3=O
Level: 1
Mol. Weight: 570.64 g/mol
SMILES: C1CCC(C123)C4C(O4)CCCCC(=O)C(O3)CC2=O
Level: 0
Mol. Weight: 570.64 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 570.64 g/mol
Antitumor
Absorption
- Caco-2 (logPapp)
- -5.05
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.58
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 0.47
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.56
- Plasma Protein Binding
- 71.12
- 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
- 12.18
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.6
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.73
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.54
- 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
- -4897.27
- Rat (Acute)
- 5.2
- Rat (Chronic Oral)
- 2.35
- Fathead Minnow
- 16.22
- 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
- 411.03
- Hydration Free Energy
- -2.89
- Log(D) at pH=7.4
- 2.58
- Log(P)
- 3.31
- Log S
- -4.88
- Log(Vapor Pressure)
- -9.36
- Melting Point
- 152.09
- pKa Acid
- 5.78
- pKa Basic
- 0.29
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7065 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7065 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 2 | 0.7043 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 2 | 0.7043 |