Select a section from the left sidebar
Cynarasaponin F
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@H]2C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2(C3[C@@H](C)[C@H](C)[C@H](C2)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO |
|---|---|
| InChI | InChI=1S/C40H64O13/c1-18-19(2)28-22-7-8-27-37(4)11-10-24(20(3)21(37)9-12-39(27,6)38(22,5)13-14-40(28,36(48)49)15-23(18)43)50-35-33(31(46)29(44)25(16-41)52-35)53-34-32(47)30(45)26(17-42)51-34/h7,18-21,23-35,41-47H,8-17H2,1-6H3,(H,48,49)/t18-,19-,20+,21-,23-,24-,25+,26+,27+,28?,29+,30+,31-,32-,33+,34-,35+,37-,38+,39+,40+/m0/s1 |
| InChIKey | AUJITHDMIBYJHZ-SCQNLRJQSA-N |
| Formula | C40H64O13 |
| HBA | 12 |
| HBD | 8 |
| MW | 752.94 |
| Rotatable Bonds | 7 |
| TPSA | 215.83 |
| LogP | 1.96 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 53 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 752.43 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cynara cardunculus | Asteraceae | Plantae | 4265 |
Showing of synonyms
Cynarasaponin F
No compound-protein relationship available.
SMILES: O1CCCC1OC2C(OCCC2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7
Level: 2
Mol. Weight: 752.94 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 752.94 g/mol
SMILES: O1CCCC1OC2CCCOC2
Level: 1
Mol. Weight: 752.94 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 752.94 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 752.94 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 752.94 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.93
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 2.400
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1107.47
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.050
- Plasma Protein Binding
- 99.71
- 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
- 3.760
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -26.920
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.400
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.740
- 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
- -2008645.800
- Rat (Acute)
- 3.080
- Rat (Chronic Oral)
- 3.230
- Fathead Minnow
- 2540.400
- 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
- 222644.010
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.610
- Log(P)
- 2.44
- Log S
- -3.16
- Log(Vapor Pressure)
- -7215.16
- Melting Point
- 232.69
- pKa Acid
- -18.74
- pKa Basic
- 6.85
| 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 | 0.8557 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8557 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7684 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7684 |