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(R)-pentaisovalerylsucrose
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Glycoside
| Canonical Smiles | OCC1O[C@@H](O[C@]2(CO)O[C@@H]([C@H]([C@H]2C(=O)CC(C)C)OC(=O)CC(C)C)CO)C(C(C1OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C |
|---|---|
| InChI | InChI=1S/C37H62O15/c1-19(2)11-24(41)31-32(47-27(42)12-20(3)4)26(17-39)51-37(31,18-40)52-36-35(50-30(45)15-23(9)10)34(49-29(44)14-22(7)8)33(25(16-38)46-36)48-28(43)13-21(5)6/h19-23,25-26,31-36,38-40H,11-18H2,1-10H3/t25?,26-,31-,32-,33?,34?,35?,36+,37+/m1/s1 |
| InChIKey | BEXQOZDGVJTAQV-ZXVBSIBUSA-N |
| Formula | C37H62O15 |
| HBA | 15 |
| HBD | 3 |
| MW | 746.89 |
| Rotatable Bonds | 20 |
| TPSA | 210.65 |
| LogP | 2.86 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 746.41 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Vernonia guineensis | Asteraceae | Plantae | 3032568 |
Showing of synonyms
(R)-pentaisovalerylsucrose
No compound-protein relationship available.
SMILES: O1CCCC1OC2CCCCO2
Level: 1
Mol. Weight: 746.89 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 746.89 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 746.89 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -5.21
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.04
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 131.49
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.41
- Plasma Protein Binding
- 63.67
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 9.41
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.49
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.24
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 8.88
- 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
- -242324.76
- Rat (Acute)
- 4.9
- Rat (Chronic Oral)
- 4.02
- Fathead Minnow
- 319.6
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 22605.61
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.56
- Log(P)
- 6.04
- Log S
- -4.35
- Log(Vapor Pressure)
- -733.86
- Melting Point
- 110.33
- pKa Acid
- 5.98
- pKa Basic
- -0.54
No predicted protein targets found for this compound.