3-O-alpha-D-fucopyranosyl-(1→2)-beta-D-glucopyranosyl-4-sulphate-(1→3)-beta-D- arabinopyranosyljujubogenin
- Family: Plantae - Rhamnaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Saponin Glycoside
| Canonical Smiles | OCC1OC(OC2C(O)COC(C2OC2OC(C)C(C(C2O)O)O)O[C@@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CCC3[C@@]42CO[C@]2(C4)C3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)C(C(C1OS(=O)(=O)O)O)O |
|---|---|
| InChI | InChI=1S/C47H76O20S/c1-21(2)15-23-16-45(8,55)38-24-9-10-28-43(6)13-12-29(42(4,5)27(43)11-14-44(28,7)46(24)19-47(38,66-23)60-20-46)63-41-37(65-39-33(53)31(51)30(50)22(3)61-39)35(25(49)18-59-41)64-40-34(54)32(52)36(26(17-48)62-40)67-68(56,57)58/h15,22-41,48-55H,9-14,16-20H2,1-8H3,(H,56,57,58)/t22?,23-,24?,25?,26?,27?,28?,29+,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,43-,44+,45-,46-,47-/m0/s1 |
| InChIKey | GESNVBQCZNXLIQ-SDEHKJPXSA-N |
| Formula | C47H76O20S |
| HBA | 19 |
| HBD | 9 |
| MW | 993.17 |
| Rotatable Bonds | 10 |
| TPSA | 299.28 |
| LogP | 0.82 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 68 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 992.47 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ziziphus spina-christi | Rhamnaceae | Plantae | 264981 |
| 2 | Zizyphus spina-christi | Rhamnaceae | Plantae | 264981 |
Showing of synonyms
- el-Din Hussein Mahran G, Glombitza K.W, et al. (1996). Novel Saponins from Zizyphus spina-christi Growing in Egypt. Planta medica, 1996, 62(2), 163-5. [View] [PubMed]
- Mahran G, Glombitza K, et al. (1993). Saponins of Zizyphus spina-christi Growing in Egypt. Planta Medica, 1993, 59(S 1), A612-A613. [View]
No compound-protein relationship available.
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 993.17 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 993.17 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 993.17 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 993.17 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC7CCCCO7
Level: 1
Mol. Weight: 993.17 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 993.17 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 993.17 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCCC6
Level: 0
Mol. Weight: 993.17 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 993.17 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.09
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 8471.07
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1107992.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.98
- Plasma Protein Binding
- 56.23
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 0.03
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -25766.3
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.11
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- 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
- -2010954331.39
- Rat (Acute)
- 2.67
- Rat (Chronic Oral)
- 6.08
- Fathead Minnow
- 2538407.14
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 226172430.72
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -108.67
- Log(P)
- 0.69
- Log S
- -1.64
- Log(Vapor Pressure)
- -7447651.27
- Melting Point
- 217.15
- pKa Acid
- -54189.28
- pKa Basic
- -409.24
No predicted protein targets found for this compound.