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Trisaccharide
- Family: Plantae - Ranunculaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonoid Glucoside
| Canonical Smiles | O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C20H35NO15/c1-6-12(27)16(31)17(32)20(33-6)35-10(5-24)18(13(28)8(26)3-22)36-19-11(21-7(2)25)15(30)14(29)9(4-23)34-19/h5-6,8-20,22-23,26-32H,3-4H2,1-2H3,(H,21,25)/t6-,8+,9+,10-,11+,12+,13-,14-,15+,16+,17-,18+,19+,20-/m0/s1 |
| InChIKey | FLZWAAFMRTZQGV-ULZIYQADSA-N |
| Formula | C20H35NO15 |
| HBA | 15 |
| HBD | 10 |
| MW | 529.49 |
| Rotatable Bonds | 11 |
| TPSA | 265.16 |
| LogP | -6.56 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 529.2 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Clematis flammula | Ranunculaceae | Plantae | 1532743 |
Showing of synonyms
Trisaccharide
A-Trisaccharide
Trisaccharide A
49777-13-1
BLOOD-GROUP A TRISACCHARIDE
P104QT2V1B
A-trisaccharide hapten
UNII-P104QT2V1B
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxyoxan-3-yl]acetamide
A trisaccharide
BG-A TRISACCHARIDE
Blood group A antigen triaose
DTXSID50198042
GalNAc-a-1,3-(Fuc-a-1,2)Gal
HY-N10509
OB04438
DA-61751
CS-0609817
Q27285977
- Saidi R, Chawech R, et al. (2019). Study toward antioxidant activity of Clematis flammula extracts: Purification and and trisaccharide identification of two flavonoids-glucoside. South African Journal of Botany, 2019, 123, 208-213. [View]
CPRiL:
3046
SMILES: O1CCCCC1OCCOC2CCCCO2
Level: 1
Mol. Weight: 529.49 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 529.49 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.14
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.74
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 0.16
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.53
- Plasma Protein Binding
- 38.77
- 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
- Non-Inhibitor
Excretion
- Clearance
- 4.41
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -5.23
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.61
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.46
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Toxic
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -231.86
- Rat (Acute)
- 2.26
- Rat (Chronic Oral)
- 3.24
- Fathead Minnow
- 1.58
- 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
- 604.94
- Hydration Free Energy
- -3.64
- Log(D) at pH=7.4
- -2.4
- Log(P)
- -4.28
- Log S
- -0.57
- Log(Vapor Pressure)
- -20.65
- Melting Point
- 139.04
- pKa Acid
- 3.27
- pKa Basic
- 5.3
No predicted protein targets found for this compound.