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Digobiose
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
- Class: Glycoside
| Canonical Smiles | OCC1OC(OC2(CO)OCC(C(C2O)O)O)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-12(3-14)10(20)6(16)4(15)2-21-12/h4-11,13-20H,1-3H2 |
| InChIKey | IXMYCKDMDICSSP-UHFFFAOYSA-N |
| Formula | C12H22O11 |
| HBA | 11 |
| HBD | 8 |
| MW | 342.3 |
| Rotatable Bonds | 4 |
| TPSA | 189.53 |
| LogP | -5.4 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 342.12 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Anthonotha macrophylla | Leguminosae/Fabaceae | Plantae | 162653 |
Showing of synonyms
Digobiose
Pubchem:
74326161
No compound-protein relationship available.
SMILES: O1CCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 342.3 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 342.3 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.48
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.15
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.46
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.45
- Plasma Protein Binding
- 4.8
- 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
- 2.7
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.87
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 2.02
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.94
- 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
- 0.6
- Rat (Acute)
- 1.24
- Rat (Chronic Oral)
- 3.47
- Fathead Minnow
- -0.07
- 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
- 441.81
- Hydration Free Energy
- -20.3
- Log(D) at pH=7.4
- -2.87
- Log(P)
- -3.85
- Log S
- 0.17
- Log(Vapor Pressure)
- -16.38
- Melting Point
- 176.55
- pKa Acid
- 5.82
- pKa Basic
- 5.87
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Small heat shock protein StHsp14.0 | Q970D9 | Q970D9_SULTO | Sulfurisphaera tokodaii | 3 | 0.7017 |