Jujuboside B
- Family: Plantae - Rhamnaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Dammarane Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1 |
| InChIKey | OAVAUZCEOWCYCC-QEOGCQCLSA-N |
| Formula | C52H84O21 |
| HBA | 21 |
| HBD | 11 |
| MW | 1045.22 |
| Rotatable Bonds | 10 |
| TPSA | 314.83 |
| LogP | -0.54 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 73 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1044.55 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ziziphus lotus | Rhamnaceae | Plantae | 345809 |
Showing of synonyms
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC7OCCC(C7OC8CCCCO8)OC(OCCC9)C9OC1CCCCO1
Level: 4
Mol. Weight: 1045.22 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 1045.22 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC(OCC7)CC7OC(OCCC8)C8OC9CCCCO9
Level: 3
Mol. Weight: 1045.22 g/mol
SMILES: O1CCCCC1OC(COCC2)C2OC(OCCC3)C3OC4CCCCO4
Level: 3
Mol. Weight: 1045.22 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 1045.22 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 1045.22 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC3CCOCC3
Level: 2
Mol. Weight: 1045.22 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1045.22 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC7CCCCO7
Level: 1
Mol. Weight: 1045.22 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1045.22 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1045.22 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCCC6
Level: 0
Mol. Weight: 1045.22 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1045.22 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.4
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 146923.420
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 19202063.4
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.680
- Plasma Protein Binding
- 78.88
- 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
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.890
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -446589.240
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.320
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- 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
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -34850820786.040
- Rat (Acute)
- 4.050
- Rat (Chronic Oral)
- 75.020
- Fathead Minnow
- 43991751.730
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 3919746601.100
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -2163.090
- Log(P)
- 1.96
- Log S
- -2.85
- Log(Vapor Pressure)
- -129075135.92
- Melting Point
- 210.64
- pKa Acid
- -940423.24
- pKa Basic
- -7543.62