Select a section from the left sidebar
8-alpha-methylbutyrol-ingol-3,7,12-triacetate
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | CCC(C(=O)O[C@H]1[C@H](OC(=O)C)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/C30H40O10/c1-10-13(2)26(35)38-22-20-23(27(20,8)9)30(39-18(7)33)15(4)24(34)28-11-14(3)25(37-17(6)32)29(28,40-28)12-19(30)21(22)36-16(5)31/h12-15,20-23,25H,10-11H2,1-9H3/t13?,14?,15-,20?,21-,22-,23?,25+,28+,29+,30+/m1/s1 |
| InChIKey | RSCFPLPQZJYJJX-BEBSALIASA-N |
| Formula | C30H40O10 |
| HBA | 10 |
| HBD | 0 |
| MW | 560.64 |
| Rotatable Bonds | 6 |
| TPSA | 134.8 |
| LogP | 3.09 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.77 |
| Exact Mass | 560.26 |
| 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-3,7,12-triacetate
- 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: 560.64 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.91
- 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
- -1.37
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.3
- Plasma Protein Binding
- 62.8
- 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
- 12.29
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.72
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.76
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.03
- 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
- -2836.37
- Rat (Acute)
- 4.79
- Rat (Chronic Oral)
- 2.18
- Fathead Minnow
- 12.07
- 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
- 394.46
- Hydration Free Energy
- -2.9
- Log(D) at pH=7.4
- 2.56
- Log(P)
- 4.03
- Log S
- -4.85
- Log(Vapor Pressure)
- -7.9
- Melting Point
- 146.23
- pKa Acid
- 4.95
- pKa Basic
- 1.14
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8219 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8219 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7664 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7664 |