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(2R)-N-{(2S,3S,4R,9Z)-1-O-[(beta-D-glucopyranosyl]-3,4-dihydroxyheptadec-9-en-2-yl}-2-hydroxypentacosanamide
- Family: Plantae - Moraceae
- Kingdom: Plantae
- Class: Ceramide
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)NC([C@@H]([C@@H](CCCCC/C=C\CCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O |
|---|---|
| InChI | InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-14-12-10-8-6-4-2/h14,25,39-46,48,50-56H,3-13,15-24,26-38H2,1-2H3,(H,49,57)/b25-14-/t39?,40-,41-,42-,43+,44-,45+,46-,48-/m1/s1 |
| InChIKey | ABCZSGPOGIBCRU-YPSKRLJTSA-N |
| Formula | C48H93NO10 |
| HBA | 10 |
| HBD | 8 |
| MW | 844.27 |
| Rotatable Bonds | 41 |
| TPSA | 189.17 |
| LogP | 8.45 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 59 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 843.68 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ficus glumosa | Moraceae | Plantae | 182114 |
Showing of synonyms
(2R)-N-{(2S,3S,4R,9Z)-1-O-[(beta-D-glucopyranosyl]-3,4-dihydroxyheptadec-9-en-2-yl}-2-hydroxypentacosanamide
No compound-protein relationship available.
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 844.27 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.79
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 69.4
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 9830.87
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.32
- Plasma Protein Binding
- 89.69
- 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
- -0.56
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -226.95
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.04
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.93
- 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
- -17845738.6
- Rat (Acute)
- 2.48
- Rat (Chronic Oral)
- 4.31
- Fathead Minnow
- 22534.96
- 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
- 2004237.95
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.17
- Log(P)
- 13.32
- Log S
- -5.77
- Log(Vapor Pressure)
- -65861.68
- Melting Point
- 67.25
- pKa Acid
- -416.4
- pKa Basic
- 8.51