Select a section from the left sidebar
Beta-D-glucopyranosyl-(6→1')-beta-D-glucopyranoside
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
- Class: Glycose
| Canonical Smiles | OCC1OC(OCC2OC(O)C(C(C2O)O)O)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 |
| InChIKey | DLRVVLDZNNYCBX-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 | Rothmannia talbotii | Rubiaceae | Plantae | 1317881 |
Showing of synonyms
Beta-D-glucopyranosyl-(6→1')-beta-D-glucopyranoside
ISOMALTOSE
Beta-D-Man-(1-->6)-D-Man
Brachiose
6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
71184-87-7
6-O-alpha-D-Glucopyranosyl-D-glucose
D-Isomaltose
6-O-|A-D-Mannopyranosyl-D-mannose
MFCD15145331
6-O-beta-D-Galactopyranosyl-D-galactose
B1-6-Galactobiose
6-O-b-D-Galactopyranosyl-D-glucopyranose
6-O-(B-D-GALACTOPYRANOSYL)-D-GALACTOPYRANOSE
SCHEMBL12253360
SCHEMBL19730599
CHEBI:181906
HMS3373E12
6614-35-3
6-O-|A-D-Glucopyranosyl-D-glucose
AKOS015919194
OG09259
YP29207
CID 71306906
6-O- beta -D-Galactopyranosyl-D-galactose
DB-051703
DB-229471
1D697D93-8452-4616-A296-7EBB56A316A0
2,3,4,5-Tetrahydroxy-6-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-hexanal
- Donfack A, Tala M, et al. (2017). Rothtalazepane, A New Azepane from the Wood of Rothmannia talbotii (Rubiaceae). Natural Product Communications, 2017, 12(9), 1435 - 1436. [View]
CPRiL:
10542
SMILES: O1CCCCC1COC2CCCCO2
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)
- -5.46
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.02
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.52
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.52
- Plasma Protein Binding
- 6.01
- 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
- 3.22
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -2.62
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 2.08
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.73
- 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
- 1.19
- Rat (Acute)
- 1.17
- Rat (Chronic Oral)
- 3.52
- Fathead Minnow
- 0.08
- 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
- 452.05
- Hydration Free Energy
- -21.67
- Log(D) at pH=7.4
- -3.04
- Log(P)
- -4.27
- Log S
- 0.03
- Log(Vapor Pressure)
- -17.7
- Melting Point
- 167.98
- pKa Acid
- 6.19
- pKa Basic
- 5.53
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 5 group A member 2 | O00482 | NR5A2_HUMAN | Homo sapiens | 4 | 0.8328 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8090 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7428 |
| Small heat shock protein StHsp14.0 | Q970D9 | Q970D9_SULTO | Sulfurisphaera tokodaii | 3 | 0.7009 |