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Alginic acid
- Family: Plantae - Scytosiphonaceae
- Kingdom: Plantae
-
Class: Polysaccharide
- Subclass: Sulphated Polysaccharide
| Canonical Smiles | COC1OC(C(=O)O)C(C(C1O)O)OC1OC(C(=O)O)C(C(C1O)O)OC |
|---|---|
| InChI | InChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22) |
| InChIKey | GKFPPCXIBHQRQT-UHFFFAOYSA-N |
| Formula | C14H22O13 |
| HBA | 11 |
| HBD | 6 |
| MW | 398.32 |
| Rotatable Bonds | 6 |
| TPSA | 201.67 |
| LogP | -3.9 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 398.11 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Colpomenia sinuosa | Scytosiphonaceae | Plantae | 87236 |
Showing of synonyms
Alginic acid
AMMONIUM ALGINATE
9005-34-9
6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
Kaltostat
3-((6-carboxy-3,4-dihydroxy-5-methoxytetrahydro-2H-pyran-2-yl)oxy)-4,5-dihydroxy-6-methoxytetrahydro-2H-pyran-2-carboxylic acid
SCHEMBL10118904
GKFPPCXIBHQRQT-UHFFFAOYSA-N
AKOS015915207
- Hussein M. (1975). Two new polysaccharides from Colpomenia sinuosa. Phytochemistry, 1975, 14(8), 1866-1868. [View]
CPRiL:
36369
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 398.32 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 398.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.25
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.320
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.11
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.480
- Plasma Protein Binding
- 4.61
- 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
- 3.070
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.260
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.940
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.870
- Micronucleos
- Toxic
- 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
- 6.640
- Rat (Acute)
- 1.530
- Rat (Chronic Oral)
- 4.070
- Fathead Minnow
- 2.510
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 394.310
- Hydration Free Energy
- -14.500
- Log(D) at pH=7.4
- -2.620
- Log(P)
- -2.64
- Log S
- -0.44
- Log(Vapor Pressure)
- -14.8
- Melting Point
- 150.19
- pKa Acid
- 2.1
- pKa Basic
- 5.99
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7418 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.7202 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | P13702 | MVAA_PSEMV | Pseudomonas mevalonii | 3 | 0.7009 |