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O-alpha-D-glucopyranosyl-(1→4)-alpha-D-glucopyranosyl-(1→4)-alpha-D-glucopyranosyl-(1→2)-beta-D-fructopyranoside
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
- Class: Oligosaccharide
| Canonical Smiles | OC[C@H]1O[C@H](O[C@@]2(CO)OC[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C24H42O21/c25-1-7-11(31)12(32)15(35)21(40-7)43-18-8(2-26)41-22(16(36)13(18)33)44-19-9(3-27)42-23(17(37)14(19)34)45-24(5-28)20(38)10(30)6(29)4-39-24/h6-23,25-38H,1-5H2/t6-,7+,8+,9+,10-,11+,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+/m0/s1 |
| InChIKey | VJUJMBKIGYOWKI-YVJUIHCOSA-N |
| Formula | C24H42O21 |
| HBA | 21 |
| HBD | 14 |
| MW | 666.58 |
| Rotatable Bonds | 10 |
| TPSA | 347.83 |
| LogP | -9.75 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 666.22 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tribulus terrestris | Zygophyllaceae | Plantae | 210369 |
Showing of synonyms
O-alpha-D-glucopyranosyl-(1→4)-alpha-D-glucopyranosyl-(1→4)-alpha-D-glucopyranosyl-(1→2)-beta-D-fructopyranoside
No compound-protein relationship available.
SMILES: O1CCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 666.58 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 666.58 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCCO3
Level: 2
Mol. Weight: 666.58 g/mol
SMILES: O1CCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 666.58 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 666.58 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 666.58 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.48
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.620
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 17.51
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.550
- Plasma Protein Binding
- 42.38
- 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
- 4.570
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -7.100
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.550
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.460
- Micronucleos
- Safe
- 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
- -27265.760
- Rat (Acute)
- 1.950
- Rat (Chronic Oral)
- 4.280
- Fathead Minnow
- 45.230
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 354.420
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -3.740
- Log(P)
- -6.19
- Log S
- -0.06
- Log(Vapor Pressure)
- -20.0
- Melting Point
- 180.44
- pKa Acid
- 1.7
- pKa Basic
- 5.35
No predicted protein targets found for this compound.