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Zygophyloside K
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3C[C@](CC2)(C)CO)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H66O15/c1-37(2)23-9-12-41(6)24(39(23,4)11-10-25(37)55-35-31(50)28(47)29(48)32(56-35)33(51)52)8-7-20-21-17-38(3,19-44)13-15-42(21,16-14-40(20,41)5)36(53)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,38+,39-,40+,41+,42-/m0/s1 |
| InChIKey | IDUNGWJLADYQNW-RQQYANAQSA-N |
| Formula | C42H66O15 |
| HBA | 14 |
| HBD | 9 |
| MW | 810.98 |
| Rotatable Bonds | 7 |
| TPSA | 253.13 |
| LogP | 1.38 |
| 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 decumbens | Zygophyllaceae | Plantae | 90542 |
Showing of synonyms
Zygophyloside K
- Pöllmann K, Schaller K, et al. (1998). Triterpenoid saponins from zygophyllum decumbens. Phytochemistry,1998,48(5),875-878. [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: 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)
- -6.09
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 30.700
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 4818.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.980
- Plasma Protein Binding
- 101.14
- 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
- 1.340
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -116.610
- 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
- Toxic
- Daphnia Maga
- 7.690
- 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
- -8745253.680
- Rat (Acute)
- 2.980
- Rat (Chronic Oral)
- 4.210
- Fathead Minnow
- 11044.550
- 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
- 979779.100
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.500
- Log(P)
- 1.36
- Log S
- -3.16
- Log(Vapor Pressure)
- -32134.97
- Melting Point
- 289.23
- pKa Acid
- -186.17
- pKa Basic
- 7.56