Select a section from the left sidebar
Monogalactosyl diacylglycerol
- Family: Plantae - Proteaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)COC(=O)CCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1 |
| InChIKey | FIJGNIAJTZSERN-DQQGJSMTSA-N |
| Formula | C38H72O10 |
| HBA | 10 |
| HBD | 4 |
| MW | 688.98 |
| Rotatable Bonds | 32 |
| TPSA | 151.98 |
| LogP | 7.05 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 48 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 688.51 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Macadamia integrifolia | Proteaceae | Plantae | 60698 |
Showing of synonyms
Monogalactosyl diacylglycerol
Monogalactosyl-diacylglycerol
(2S)-1-(tridecanoyloxy)-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)propan-2-yl hexadecanoate
(2S)-1-(tridecanoyloxy)-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate
(1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)METHYL]ETHYL PALMITATE
DB04735
NS00072739
Q27095472
(1S)-2-(alpha-L-allopyranosyloxy)-1-[(tridecanoyloxy)methyl]ethyl hexadecanoate
No compound-protein relationship available.
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 688.98 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.38
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.76
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 50.93
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.4
- Plasma Protein Binding
- 84.91
- 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
- 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
- 1.58
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -1.22
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.41
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.48
- 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
- -97389.19
- Rat (Acute)
- 2.28
- Rat (Chronic Oral)
- 4.01
- Fathead Minnow
- 136.89
- 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
- 7520.04
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.04
- Log(P)
- 10.55
- Log S
- -5.9
- Log(Vapor Pressure)
- -221.75
- Melting Point
- 68.14
- pKa Acid
- 7.66
- pKa Basic
- 4.29