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Cynarasaponin E
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)CO)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H66O15/c1-19-9-14-42(37(53)57-35-31(49)28(46)27(45)22(17-43)54-35)16-15-40(5)21(26(42)20(19)2)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-32(50)29(47)30(48)33(56-36)34(51)52/h7,19-20,22-33,35-36,43-50H,8-18H2,1-6H3,(H,51,52)/t19?,20?,22-,23-,24-,25+,26+,27-,28+,29+,30+,31-,32-,33+,35+,36-,38+,39?,40-,41-,42+/m1/s1 |
| InChIKey | UHQNVKKALWJDQL-XDBDQIMWSA-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 | Cynara cardunculus | Asteraceae | Plantae | 4265 |
| 2 | Cynara scolymus | Asteraceae | Plantae | 59895 |
Showing of synonyms
Cynarasaponin E
- El Senousy AS, Farag MA, et al. (2014). Developmental changes in leaf phenolics composition from three artichoke cvs. (Cynara scolymus) as determined via UHPLC–MS and chemometrics. Phytochemistry,2014,108,67-76. [View] [PubMed]
- Farag MA, El-Ahmady SH, et al. (2013). Metabolomics driven analysis of artichoke leaf and its commercial products via UHPLC–q-TOF-MS and chemometrics. Phytochemistry,2013,95,177-187. [View] [PubMed]
Pubchem:
163041957
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)
- -6.1
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 36.270
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 5558.29
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.960
- Plasma Protein Binding
- 98.01
- 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
- 1.640
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -133.550
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.030
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.400
- 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
- -10088582.040
- Rat (Acute)
- 3.070
- Rat (Chronic Oral)
- 4.360
- Fathead Minnow
- 12740.170
- 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
- 1130854.110
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.510
- Log(P)
- 2.12
- Log S
- -2.99
- Log(Vapor Pressure)
- -37106.66
- Melting Point
- 269.34
- pKa Acid
- -222.06
- pKa Basic
- 7.21
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7473 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7473 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7258 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7258 |