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Zygophyloside G
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C(=O)O)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2OS(=O)(=O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H66O18S/c1-19-9-14-41(37(52)59-34-32(49)30(47)28(45)22(17-43)56-34)15-16-42(36(50)51)21(27(41)20(19)2)7-8-25-39(5)12-11-26(38(3,4)24(39)10-13-40(25,42)6)58-35-33(60-61(53,54)55)31(48)29(46)23(18-44)57-35/h7,19-20,22-35,43-49H,8-18H2,1-6H3,(H,50,51)(H,53,54,55)/t19-,20+,22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1 |
| InChIKey | MLWNJYSDBGCGAS-DTJUAWDLSA-N |
| Formula | C42H66O18S |
| HBA | 16 |
| HBD | 9 |
| MW | 891.04 |
| Rotatable Bonds | 9 |
| TPSA | 296.5 |
| LogP | 1.06 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 61 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 890.4 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Zygophyllum geslini | Zygophyllaceae | Plantae | 66651 |
| 2 | Zygophyllum geslini | Zygophyllaceae | Plantae | 66651 |
| 3 | Zygophyllum dumosum | Zygophyllaceae | Plantae | 66651 |
| 4 | Zygophyllum gaetulum | Zygophyllaceae | Plantae | 512638 |
| 5 | Zygophyllum gaetulum | Zygophyllaceae | Plantae | 512638 |
Showing of synonyms
Zygophyloside G
- Peroni E, Fernández RF, et al. (2016). Natural Triterpene Glycosides for Antibody Recognition. Planta Medica Letters 2016; 3(01): e2-e7. [View]
- Aquino R, Tortora S, et al. (2001). Saponins from the roots of Zygophyllum gaetulum and their effects on electrically-stimulated guinea-pig ileum. Phytochemistry,2001,56(4),393-8. [View] [PubMed]
- Safir O, Fkih-Tetouani S, et al. (1998). Saponins from Zygophyllum gaetulum. J Nat Prod,1998,61(1),130-4. [View] [PubMed]
- Pöllmann K, Gagel S, et al. (1997). Triterpenoid Saponins from the roots of zygophyllum Species. Phytochemistry,1997,44(3),485-9. [View] [PubMed]
- Smati D, Mitaine‐Offer A, et al. (2007). Ursane-Type Triterpene Saponins from Zygophyllum geslini. Helvetica Chimica Acta, 2007,90(4),712-719. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 891.04 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 891.04 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 891.04 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 891.04 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 891.04 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.18
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 189.79
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 25747.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.73
- Plasma Protein Binding
- 100.13
- 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
- 3.29
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -599.83
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.05
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.47
- 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
- -46739803.59
- Rat (Acute)
- 2.03
- Rat (Chronic Oral)
- 3.95
- Fathead Minnow
- 59003.28
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 5252748.51
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.07
- Log(P)
- -0.76
- Log S
- -2.09
- Log(Vapor Pressure)
- -172845.45
- Melting Point
- 275.46
- pKa Acid
- -1197.72
- pKa Basic
- 6.23
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8596 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7678 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7346 |