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O-alpha-D-glucopyranosyl-(1→4)-alpha-D-glucopyranosyl-(1→4)-alpha-D-glucopyranosyl-(1→2)-beta-D-fructofuranoside
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Sugar
- Subclass: Oligosaccharide
| Canonical Smiles | OCC1OC(COCC2C(CO)OC(C(C2O)O)OC2(CO)OC(C(C2O)O)CO)C(C(C1COCC1OC(CO)C(C(C1O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C28H50O21/c29-1-12-10(5-43-8-17-22(38)24(40)20(36)14(3-31)46-17)18(34)21(37)16(45-12)7-44-6-11-13(2-30)47-27(25(41)19(11)35)49-28(9-33)26(42)23(39)15(4-32)48-28/h10-27,29-42H,1-9H2 |
| InChIKey | DZROQNTZRUIEPM-UHFFFAOYSA-N |
| Formula | C28H50O21 |
| HBA | 21 |
| HBD | 14 |
| MW | 722.69 |
| Rotatable Bonds | 15 |
| TPSA | 347.83 |
| LogP | -9.17 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 722.28 |
| 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-fructofuranoside
No compound-protein relationship available.
SMILES: O1CCCCC1COCC2CCC(OC2)COCC3CCC(OC3)OC4CCCO4
Level: 3
Mol. Weight: 722.69 g/mol
SMILES: O1CCCCC1COCC2CCC(OC2)COCC3CCCOC3
Level: 2
Mol. Weight: 722.69 g/mol
SMILES: O1CCCCC1COCC2CCC(OC2)OC3CCCO3
Level: 2
Mol. Weight: 722.69 g/mol
SMILES: C1OCCCC1COCC2CCCCO2
Level: 1
Mol. Weight: 722.69 g/mol
SMILES: O1CCCC1OC2CCCCO2
Level: 1
Mol. Weight: 722.69 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 722.69 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 722.69 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.63
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.11
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 120.11
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.63
- Plasma Protein Binding
- -10.61
- 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
- 4.85
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -4.58
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.16
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.62
- 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
- -215757.59
- Rat (Acute)
- 2.26
- Rat (Chronic Oral)
- 4.12
- Fathead Minnow
- 286.57
- 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
- 18681.94
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -4.2
- Log(P)
- -6.33
- Log S
- 0.11
- Log(Vapor Pressure)
- -592.67
- Melting Point
- 173.5
- pKa Acid
- 1.65
- pKa Basic
- 6.29
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8410 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8410 |
| Nuclear receptor subfamily 5 group A member 2 | O00482 | NR5A2_HUMAN | Homo sapiens | 4 | 0.7779 |
| Nuclear receptor subfamily 5 group A member 2 | O00482 | NR5A2_HUMAN | Homo sapiens | 4 | 0.7779 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7714 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7714 |