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8-alpha-methylbutyrol-ingol-3,12-diacetate
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | CCC(C(=O)O[C@H]1[C@H](O)C2=C[C@]34O[C@]4(C(=O)[C@H]([C@]2(C2C1C2(C)C)OC(=O)C)C)CC([C@@H]3OC(=O)C)C)C |
|---|---|
| InChI | InChI=1S/C28H38O9/c1-9-12(2)24(33)35-20-18-21(25(18,7)8)28(36-16(6)30)14(4)22(32)26-10-13(3)23(34-15(5)29)27(26,37-26)11-17(28)19(20)31/h11-14,18-21,23,31H,9-10H2,1-8H3/t12?,13?,14-,18?,19-,20-,21?,23+,26+,27+,28+/m1/s1 |
| InChIKey | FDZXTFDJMZVLGK-INPWOPHISA-N |
| Formula | C28H38O9 |
| HBA | 9 |
| HBD | 1 |
| MW | 518.6 |
| Rotatable Bonds | 5 |
| TPSA | 128.73 |
| LogP | 2.52 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.79 |
| Exact Mass | 518.25 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia royleana | Euphorbiaceae | Plantae | 1130020 |
Showing of synonyms
8-alpha-methylbutyrol-ingol-3,12-diacetate
- Rizk AM, Hammouda FM, et al. (1984). Macrocyclic diterpene esters from Euphorbia royleana. Phytochemistry,1984,23(10),2377-2379. [View]
No compound-protein relationship available.
SMILES: C1CCC(C123)(O3)C=C4C(CC2=O)C5C(C5)CC4
Level: 0
Mol. Weight: 518.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.94
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.69
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.03
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.36
- Plasma Protein Binding
- 58.86
- 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
- 11.91
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.09
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.68
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.5
- 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
- -764.96
- Rat (Acute)
- 5.33
- Rat (Chronic Oral)
- 2.29
- Fathead Minnow
- 4.65
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 414.3
- Hydration Free Energy
- -2.86
- Log(D) at pH=7.4
- 2.16
- Log(P)
- 3.16
- Log S
- -4.28
- Log(Vapor Pressure)
- -8.09
- Melting Point
- 157.36
- pKa Acid
- 4.56
- pKa Basic
- 2.07