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Cyanidin-3-O-arabinoside
- Family: Plantae - Rosaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Anthocyanin Glycoside
| Canonical Smiles | OC1CC(O)C2C(C1)OC(C(C2)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C1CCC(C(C1)O)O |
|---|---|
| InChI | InChI=1S/C20H34O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h8-27H,1-7H2/t8?,9?,10?,11?,12?,13?,14-,15?,16?,17-,18+,19?,20-/m0/s1 |
| InChIKey | XTORVWGBIAJCIG-BKEZCEQZSA-N |
| Formula | C20H34O10 |
| HBA | 10 |
| HBD | 7 |
| MW | 434.48 |
| Rotatable Bonds | 3 |
| TPSA | 169.3 |
| LogP | -2.38 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 434.22 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Crataegus monogyna | Rosaceae | Plantae | 140997 |
Showing of synonyms
Cyanidin-3-O-arabinoside
111613-04-8
Cyanidin 3-arabinoside
Cyanidin 3-arabinoside chloride
Cyanidin arabinoside
Cyanidin 3-monoarabinoside
Cyanidin, 3-alpha-L-arabinoside
7C8YZ321E8
Cyanidin 3-alpha-L-arabinopyranoside
Cyanidin 3-o-alpha-L-arabinopyranoside
UNII-7C8YZ321E8
1-Benzopyrylium, 3-(alpha-L-arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, chloride (1:1)
27214-72-8
Cyanidin-3-O-arabinoside chloride
(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol
Chloride
Cyanidin 3-O-arabinoside chloride
CYANIDIN 3-O-ALPHA-L-ARABINOSIDE CHLORIDE
CHEBI:189019
GLXC-13688
AKOS040763595
FS-7465
DA-62562
DA-72453
CYANIDIN, 3-.ALPHA.-L-ARABINOSIDE
HY-129139
CS-0103762
CYANIDIN 3-.ALPHA.-L-ARABINOPYRANOSIDE
E89001
CYANIDIN 3-O-.ALPHA.-L-ARABINOPYRANOSIDE
Q27268061
Cyanidin 3-O-alpha-L-arabinoside chloride, analytical standard
1-BENZOPYRYLIUM, 3-(.ALPHA.-L-ARABINOPYRANOSYLOXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-, CHLORIDE (1:1)
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)chromenylium chloride
- Mraihi F, Hidalgo M, et al. (2015). Wild grown red and yellow hawthorn fruits from Tunisia as source of antioxidants. Arabian Journal of Chemistry, 2015, 8(4), 570-578. [View]
CPRiL:
663
SMILES: C1CCCCC1C(OC(C23)CCCC3)C(C2)OC4CCCCO4
Level: 2
Mol. Weight: 434.48 g/mol
SMILES: C1CCCC(C12)OCC(C2)OC3CCCCO3
Level: 1
Mol. Weight: 434.48 g/mol
SMILES: C1CCCC(C12)OC(CC2)C3CCCCC3
Level: 1
Mol. Weight: 434.48 g/mol
SMILES: C1CCOC(C12)CCCC2
Level: 0
Mol. Weight: 434.48 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 434.48 g/mol
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 434.48 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.73
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.08
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.63
- Plasma Protein Binding
- 29.52
- 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
- 2.72
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.94
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.65
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.7
- 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
- -29.94
- Rat (Acute)
- 2.84
- Rat (Chronic Oral)
- 3.22
- Fathead Minnow
- 2.06
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 532.84
- Hydration Free Energy
- -7.58
- Log(D) at pH=7.4
- -0.83
- Log(P)
- -2.34
- Log S
- -1.19
- Log(Vapor Pressure)
- -14.05
- Melting Point
- 170.18
- pKa Acid
- 7.69
- pKa Basic
- 4.95
No predicted protein targets found for this compound.