O-beta-D-fructofuranosyl-(2→6)-alpha-D-glucopyranosyl-(1→6)-beta-D-fructofuranosyl-(2→6)-beta-D-fructofuranosyl-(2→1)-alpha-D-glucopyranosyl-(6→2)-beta-D-fructofuranoside
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
- Class: Oligosaccharide
| Canonical Smiles | OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)COC[C@H]1O[C@H](OC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(CO)OC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(CO)O[C@@H]2O[C@@H](CO[C@@]3(CO)O[C@H]([C@@H]([C@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C36H62O31/c37-1-11-19(44)27(52)33(56,63-11)10-57-3-13-17(42)23(48)25(50)31(61-13)58-4-15-21(46)29(54)35(8-40,65-15)60-6-16-22(47)30(55)36(9-41,66-16)67-32-26(51)24(49)18(43)14(62-32)5-59-34(7-39)28(53)20(45)12(2-38)64-34/h11-32,37-56H,1-10H2/t11-,12+,13-,14+,15-,16-,17-,18+,19-,20+,21-,22-,23+,24-,25-,26+,27+,28-,29+,30+,31+,32+,33-,34+,35-,36+/m1/s1 |
| InChIKey | JPWSDMVCZKGSOY-WPCGLFGJSA-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: O1CCCC1COCC2CCCC(O2)OCC3CCC(O3)OCC4CCC(O4)OC(O5)CCCC5COC6CCCO6
Level: 5
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1COCC2CCCC(O2)OCC3CCC(O3)OCC4CCC(O4)OC5CCCCO5
Level: 4
Mol. Weight: 990.86 g/mol
SMILES: O1CCCCC1OCC2CCC(O2)OCC3CCC(O3)OC(O4)CCCC4COC5CCCO5
Level: 4
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1COCC2CCCC(O2)OCC3CCC(O3)OCC4CCCO4
Level: 3
Mol. Weight: 990.86 g/mol
SMILES: O1CCCCC1OC(O2)CCC2COC(O3)CCC3COC4CCCCO4
Level: 3
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1OCC2CCC(O2)OC(O3)CCCC3COC4CCCO4
Level: 3
Mol. Weight: 990.86 g/mol
SMILES: O1CCCC1COCC2CCCC(O2)OCC3CCCO3
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: O1CCCC1COCC2CCCCO2
Level: 1
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)
- -6.67
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 4903.930
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 641906.49
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.440
- Plasma Protein Binding
- 29.43
- 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
- 4.280
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -14914.420
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.710
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.050
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Toxic
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1165020712.710
- Rat (Acute)
- 1.920
- Rat (Chronic Oral)
- 4.400
- Fathead Minnow
- 1470599.670
- 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
- 131026022.440
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -64.530
- Log(P)
- -9.14
- Log S
- 0.52
- Log(Vapor Pressure)
- -4314447.96
- Melting Point
- 193.6
- pKa Acid
- -31346.98
- pKa Basic
- -226.53
No predicted protein targets found for this compound.