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Euphornin F
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | CO[C@@H]1[C@H](OC(=O)C)/C(=C/[C@]23O[C@]3(C(=O)[C@@H]([C@@H]([C@@H]3[C@H]1C3(C)C)OC(=O)C1(C)OC1C)C)C[C@@H]([C@@H]2OC(=O)C)C)/C |
|---|---|
| InChI | InChI=1S/C30H42O10/c1-13-11-30-25(37-18(6)32)14(2)12-29(30,40-30)24(33)15(3)22(38-26(34)28(9)16(4)39-28)19-20(27(19,7)8)23(35-10)21(13)36-17(5)31/h11,14-16,19-23,25H,12H2,1-10H3/b13-11+/t14-,15+,16?,19-,20+,21+,22-,23-,25-,28?,29-,30-/m0/s1 |
| InChIKey | WSSJUHDSPLUUGX-BWYPGQPISA-N |
| Formula | C30H42O10 |
| HBA | 10 |
| HBD | 0 |
| MW | 562.66 |
| Rotatable Bonds | 5 |
| TPSA | 130.26 |
| LogP | 2.94 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 562.28 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia helioscopia | Euphorbiaceae | Plantae | 154990 |
Showing of synonyms
Euphornin F
- 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:
102341106
No compound-protein relationship available.
SMILES: O1CC1C(=O)OC(CC2=O)C(C3)C3CCC=CC(C245)(O5)CCC4
Level: 1
Mol. Weight: 562.66 g/mol
SMILES: C1CCC(C123)(O3)C=CCCC4C(C4)CCC2=O
Level: 0
Mol. Weight: 562.66 g/mol
SMILES: C1CO1
Level: 0
Mol. Weight: 562.66 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.95
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.740
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.14
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.450
- Plasma Protein Binding
- 49.81
- 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
- 12.420
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.920
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.830
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.180
- 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
- -3109.530
- Rat (Acute)
- 5.500
- Rat (Chronic Oral)
- 1.950
- Fathead Minnow
- 12.370
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 390.820
- Hydration Free Energy
- -2.880
- Log(D) at pH=7.4
- 2.880
- Log(P)
- 3.68
- Log S
- -4.65
- Log(Vapor Pressure)
- -7.88
- Melting Point
- 121.18
- pKa Acid
- 4.98
- pKa Basic
- 0.16
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7946 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7946 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7910 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7910 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7481 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7481 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7424 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7424 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7300 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7300 |