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Liebrechtsianoside A
- Family: Plantae - Loganiaceae
- Kingdom: Plantae
-
Class: Ceramide
- Subclass: Cerebroside
| Canonical Smiles | CCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCC/C=C\CCCCC)O)O)COC1OC(CO)C(C(C1O)O)O)O |
|---|---|
| InChI | InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,37-44,46,48-54H,3-11,13,15-36H2,1-2H3,(H,47,55)/b14-12-/t37-,38+,39+,40?,41-,42?,43?,44?,46?/m0/s1 |
| InChIKey | SXGMFRFVJJVNNY-MLIGLKTASA-N |
| Formula | C46H89NO10 |
| HBA | 10 |
| HBD | 8 |
| MW | 816.22 |
| Rotatable Bonds | 39 |
| TPSA | 189.17 |
| LogP | 7.67 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 57 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 815.65 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Anthocleista liebrechtsiana | Loganiaceae | Plantae | 2708715 |
Showing of synonyms
Liebrechtsianoside A
- Kowa TK, Zofou D, et al. (2016). Antiplasmodial activity and cytotoxicity of isolated compound from the stem bark of Anthocleista liebrechtsiana.. Rec. Nat. Prod., 2016, 10(3), 287-293. [View]
No compound-protein relationship available.
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 816.22 g/mol
Anti-plasmodial
Absorption
- Caco-2 (logPapp)
- -5.8
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 22.67
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 3724.66
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.24
- Plasma Protein Binding
- 67.2
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- -0.36
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -87.87
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.14
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.58
- Micronucleos
- Safe
- 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
- -6763162.59
- Rat (Acute)
- 2.47
- Rat (Chronic Oral)
- 4.24
- Fathead Minnow
- 8545.78
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 757783.65
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.61
- Log(P)
- 12.16
- Log S
- -5.42
- Log(Vapor Pressure)
- -24834.79
- Melting Point
- 68.91
- pKa Acid
- -131.02
- pKa Basic
- 7.73