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7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11beta-hydroxy-jatropha-5E-ene
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | CC(=O)O[C@H]1[C@H](C)[C@@H]2O[C@]31C[C@@H]([C@@H]([C@@H]3/C=C(\C)/[C@@H](C[C@H](C([C@@H]2O)(C)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)C |
|---|---|
| InChI | InChI=1S/C33H44O10/c1-17-14-24-27(42-31(38)23-12-10-9-11-13-23)18(2)16-33(24)30(41-22(6)36)19(3)28(43-33)29(37)32(7,8)26(40-21(5)35)15-25(17)39-20(4)34/h9-14,18-19,24-30,37H,15-16H2,1-8H3/b17-14+/t18-,19+,24-,25+,26+,27-,28-,29+,30-,33+/m0/s1 |
| InChIKey | MATMMZLIQOKUNK-PWSRDEORSA-N |
| Formula | C33H44O10 |
| HBA | 10 |
| HBD | 1 |
| MW | 600.71 |
| Rotatable Bonds | 5 |
| TPSA | 134.66 |
| LogP | 4.17 |
| Number Rings | 4 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.64 |
| Exact Mass | 600.29 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia helioscopia | Euphorbiaceae | Plantae | 154990 |
Showing of synonyms
7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11beta-hydroxy-jatropha-5E-ene
- 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:
162998923
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(CC2)C(C234)C=CCCCCCC(O4)CC3
Level: 1
Mol. Weight: 600.71 g/mol
SMILES: C1CCC(C123)C=CCCCCCC(O3)CC2
Level: 0
Mol. Weight: 600.71 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 600.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.93
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.66
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 2.34
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.65
- Plasma Protein Binding
- 92.05
- 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
- Inhibitor
Excretion
- Clearance
- 10.77
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.06
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.62
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 8.05
- 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
- -8885.72
- Rat (Acute)
- 4.04
- Rat (Chronic Oral)
- 2.35
- Fathead Minnow
- 25.39
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 348.72
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.15
- Log(P)
- 5.24
- Log S
- -5.15
- Log(Vapor Pressure)
- -12.87
- Melting Point
- 150.84
- pKa Acid
- 9.07
- pKa Basic
- 1.77
| 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 | 0.9043 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.9043 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7798 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7798 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 2 | 0.7220 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 2 | 0.7220 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7075 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7075 |