3-O-alpha-L-fucopyranosyl-(1→2)-beta-D-arabinopyranosyl-(1→3)-beta-D-glucopyranosyl-((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(C1O)OC1OCC(C(C1O)O)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)69-46-41(72-44-37(61)35(59)32(56)23(3)67-44)39(27(55)19-65-46)70-45-38(62)40(34(58)28(17-53)68-45)71-43-36(60)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 | BDIYDYFANYZMCA-HSRJDBDOSA-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 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(C7OC8CCCCO8)OC(OCC9)CC9OC1CCCCO1
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(OCC8)CC8OC9CCCCO9
Level: 3
Mol. Weight: 1045.22 g/mol
SMILES: O1CCCCC1OC(COCC2)C2OC(OCC3)CC3OC4CCCCO4
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: O1CCCCC1OC2CC(OCC2)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)
- -6.46
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 146686.86
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 19171121.3
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.68
- Plasma Protein Binding
- 28.08
- 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
- 1.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -445871.91
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.39
- 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
- -34794659067.79
- Rat (Acute)
- 4.0
- Rat (Chronic Oral)
- 75.07
- Fathead Minnow
- 43920843.24
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 3913430649.2
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -2164.46
- Log(P)
- 2.13
- Log S
- -2.65
- Log(Vapor Pressure)
- -128867201.63
- Melting Point
- 221.92
- pKa Acid
- -938908.06
- pKa Basic
- -7534.84
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7249 |