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20-deoxyingenol-3,5-diacetate
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | OC(=O)C[C@@H]1C(=C[C@@H]2C(=O)[C@@]3([C@@]1(O)[C@@H](CC(=O)O)C(=C3)C)[C@H](C)C[C@@H]1[C@H]2C1(C)C)C |
|---|---|
| InChI | InChI=1S/C24H32O6/c1-11-6-14-20-17(22(20,4)5)7-13(3)23(21(14)29)10-12(2)16(9-19(27)28)24(23,30)15(11)8-18(25)26/h6,10,13-17,20,30H,7-9H2,1-5H3,(H,25,26)(H,27,28)/t13-,14+,15-,16+,17-,20+,23+,24+/m1/s1 |
| InChIKey | LPILXZUKZAMNLO-HJKQKUJRSA-N |
| Formula | C24H32O6 |
| HBA | 4 |
| HBD | 3 |
| MW | 416.51 |
| Rotatable Bonds | 4 |
| TPSA | 111.9 |
| LogP | 3.3 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.71 |
| Exact Mass | 416.22 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia peplus | Euphorbiaceae | Plantae | 38846 |
Showing of synonyms
20-deoxyingenol-3,5-diacetate
- Rizk AM, Hammouda FM, et al. (1985). Biologically active diterpene esters from Euphorbia peplus. Phytochemistry,1985,24(7),1605-1606. [View]
No compound-protein relationship available.
SMILES: C1CC(C2)C2C(C3=O)C=CCC(C134)CC=C4
Level: 0
Mol. Weight: 416.51 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.73
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.35
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.6
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.5
- Plasma Protein Binding
- 88.31
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.27
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.9
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.37
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.53
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -14.64
- Rat (Acute)
- 2.09
- Rat (Chronic Oral)
- 2.27
- Fathead Minnow
- 3.78
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 439.07
- Hydration Free Energy
- -2.57
- Log(D) at pH=7.4
- -1.19
- Log(P)
- 3.41
- Log S
- -3.39
- Log(Vapor Pressure)
- -12.5
- Melting Point
- 241.82
- pKa Acid
- 4.39
- pKa Basic
- 6.17