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Zygophyloside E
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H66O15/c1-19-9-14-41(37(53)57-35-33(50)31(48)29(46)23(18-44)55-35)15-16-42(36(51)52)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)56-34-32(49)30(47)28(45)22(17-43)54-34/h7,19-20,22-35,43-50H,8-18H2,1-6H3,(H,51,52)/t19-,20+,22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1 |
| InChIKey | LDCLXZSKVDYDBF-DTJUAWDLSA-N |
| Formula | C42H66O15 |
| HBA | 14 |
| HBD | 9 |
| MW | 810.98 |
| Rotatable Bonds | 7 |
| TPSA | 253.13 |
| LogP | 1.24 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 57 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 810.44 |
| 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 gaetulum | Zygophyllaceae | Plantae | 512638 |
| 4 | Zygophyllum gaetulum | Zygophyllaceae | Plantae | 512638 |
Showing of synonyms
Zygophyloside E
CHEMBL501302
DTXSID601171323
BDBM50317552
(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-6a-carboxylic acid
104055-77-8
3-O-beta-D-glucopyranosyl quinovic acid28-O-beta-D-glucopyranosyl ester
3-O-I(2)-D-Glucopyranosyl quinovic acid 28-I(2)-D-glucopyranosyl ester
- 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]
- Smati D, Mitaine‐Offer A, et al. (2007). Ursane-Type Triterpene Saponins from Zygophyllum geslini. Helvetica Chimica Acta, 2007,90(4),712-719. [View]
Pubchem:
14194010
Cas:
104055-77-8
Zinc:
ZINC000096171514
Nmrshiftdb2:
60081171
Chembl:
CHEMBL501302
Bindingdb:
50317552
CPRiL:
415408
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 810.98 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 810.98 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 810.98 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 810.98 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 810.98 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.95
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 35.720
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 5491.28
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.050
- Plasma Protein Binding
- 100.94
- 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
- 3.080
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -132.450
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.190
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.790
- Micronucleos
- Safe
- 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
- -9969383.100
- Rat (Acute)
- 2.870
- Rat (Chronic Oral)
- 4.070
- Fathead Minnow
- 12589.840
- 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
- 1117649.420
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.340
- Log(P)
- 1.6
- Log S
- -3.11
- Log(Vapor Pressure)
- -36664.56
- Melting Point
- 274.5
- pKa Acid
- -216.89
- pKa Basic
- 6.37
No predicted protein targets found for this compound.