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Evodoulolide
- Family: Plantae - Tiliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | O[C@@H]1CC[C@]2(C([C@@]1(C)C(=O)O)CC[C@@]1(C2C=CC2=C3[C@@H]4OC(=O)C3(CC[C@@]12C)CCC4(C)C)C)C |
|---|---|
| InChI | InChI=1S/C30H42O5/c1-25(2)13-15-30-16-14-27(4)17(21(30)22(25)35-24(30)34)7-8-18-26(3)11-10-20(31)29(6,23(32)33)19(26)9-12-28(18,27)5/h7-8,18-20,22,31H,9-16H2,1-6H3,(H,32,33)/t18?,19?,20-,22+,26-,27-,28-,29-,30?/m1/s1 |
| InChIKey | GLRCVQOULJQULZ-YYWOMWBESA-N |
| Formula | C30H42O5 |
| HBA | 4 |
| HBD | 2 |
| MW | 482.66 |
| Rotatable Bonds | 1 |
| TPSA | 83.83 |
| LogP | 5.67 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 482.3 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Duboscia macrocarpa | Tiliaceae | Plantae | 3105915 |
Showing of synonyms
Evodoulolide
No compound-protein relationship available.
SMILES: C1CCC(OC2=O)C(C123)=C4C(CC3)C5C(C=C4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 482.66 g/mol
Anti-alpha-glucosidase
Absorption
- Caco-2 (logPapp)
- -5.53
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.74
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.78
- Plasma Protein Binding
- 90.71
- 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
- 2.5
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.9
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.02
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.18
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -314.96
- Rat (Acute)
- 2.22
- Rat (Chronic Oral)
- 2.22
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 456.03
- Hydration Free Energy
- -2.85
- Log(D) at pH=7.4
- 3.71
- Log(P)
- 5.03
- Log S
- -6.08
- Log(Vapor Pressure)
- -9.78
- Melting Point
- 245.62
- pKa Acid
- 3.83
- pKa Basic
- 7.2
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7355 |