O-beta-D-fructofuranosyl-(2→6)-alpha-D-glucopyranosyl-(1→6)-beta-D-fructofuranosyl-(2→6)-beta-D-fructofuranosyl-(2→1)-beta-D-glucopyranosyl-(6→2)-beta-D-fructofuranoside
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Sugar
- Subclass: Oligosaccharide
| Canonical Smiles | OCC1OC(C(C1O)O)(CO)OCC1OC(OCC2OC(C(C2O)O)(CO)OCC2OC(C(C2O)O)(CO)OC2OC(COC3(CO)OC(C(C3O)O)CO)C(C(C2O)O)O)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C36H62O31/c37-1-11-19(45)27(53)33(7-39,63-11)58-4-13-17(43)23(49)25(51)31(61-13)57-3-15-21(47)29(55)35(9-41,65-15)60-6-16-22(48)30(56)36(10-42,66-16)67-32-26(52)24(50)18(44)14(62-32)5-59-34(8-40)28(54)20(46)12(2-38)64-34/h11-32,37-56H,1-10H2 |
| InChIKey | AUNMZKOYQZZFJF-UHFFFAOYSA-N |
| Formula | C36H62O31 |
| HBA | 31 |
| HBD | 20 |
| MW | 990.86 |
| Rotatable Bonds | 20 |
| TPSA | 506.13 |
| LogP | -14.09 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 67 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 990.33 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tribulus terrestris | Zygophyllaceae | Plantae | 210369 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCC1OCC2CCCC(O2)OC(O3)CCC3COC(O4)CCC4COC(O5)CCCC5COC6CCCO6
Level: 5
Mol. Weight: 990.86 g/mol
SMILES: O1CCCCC1OCC2CCC(O2)OCC3CCC(O3)OC(O4)CCCC4COC5CCCO5
Level: 4
Mol. Weight: 990.86 g/mol
SMILES: O1CCCCC1OC(O2)CCC2COC(O3)CCC3COC(O4)CCCC4COC5CCCO5
Level: 4
Mol. Weight: 990.86 g/mol
SMILES: O1CCCCC1OC(O2)CCC2COC(O3)CCC3COC4CCCCO4
Level: 3
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1COC(O2)CCC2COC(O3)CCCC3COC4CCCO4
Level: 3
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1OCC2CCC(O2)OC(O3)CCCC3COC4CCCO4
Level: 3
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1COC(O2)CCCC2COC3CCCO3
Level: 2
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1COC(O2)CCC2COC3CCCCO3
Level: 2
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1OCC2CCCC(O2)OC3CCCO3
Level: 2
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1OCC2CCC(O2)OC3CCCCO3
Level: 2
Mol. Weight: 990.86 g/mol
SMILES: O1CCCCC1COC2CCCO2
Level: 1
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1COC2CCCCO2
Level: 1
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1OC2CCCCO2
Level: 1
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1COC2CCCO2
Level: 1
Mol. Weight: 990.86 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 990.86 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 990.86 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.66
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 5317.99
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 696024.17
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.41
- Plasma Protein Binding
- -19.02
- 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
- 4.67
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -16174.13
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.66
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- 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
- -1263241908.6
- Rat (Acute)
- 1.76
- Rat (Chronic Oral)
- 4.45
- Fathead Minnow
- 1594584.62
- 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
- 142073302.05
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -77.91
- Log(P)
- -8.86
- Log S
- 0.64
- Log(Vapor Pressure)
- -4678294.66
- Melting Point
- 216.86
- pKa Acid
- -33999.0
- pKa Basic
- -253.19
No predicted protein targets found for this compound.