Select a section from the left sidebar
Cynarasaponin I
- 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(C3CC(C)(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/c1-19-20-9-12-39(6)26(8-7-21-22-15-36(2,3)27(43)16-40(22,35(48)49)14-13-38(21,39)5)37(20,4)11-10-23(19)50-34-32(30(46)28(44)24(17-41)52-34)53-33-31(47)29(45)25(18-42)51-33/h7,19-20,22-34,41-47H,8-18H2,1-6H3,(H,48,49)/t19-,20+,22?,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34-,37+,38-,39-,40-/m1/s1 |
| InChIKey | VWJSUVPGLVPZFO-YEOBLEOFSA-N |
| Formula | C40H64O13 |
| HBA | 12 |
| HBD | 8 |
| MW | 752.94 |
| Rotatable Bonds | 7 |
| TPSA | 215.83 |
| LogP | 2.1 |
| 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 I
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)
- -5.98
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 1.450
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 967.95
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.040
- Plasma Protein Binding
- 97.85
- 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
- 2.230
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -23.400
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.380
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.980
- 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
- -1757902.180
- Rat (Acute)
- 2.920
- Rat (Chronic Oral)
- 3.700
- Fathead Minnow
- 2224.500
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 194786.230
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.560
- Log(P)
- 2.53
- Log S
- -3.13
- Log(Vapor Pressure)
- -6296.45
- Melting Point
- 245.09
- pKa Acid
- -13.92
- pKa Basic
- 7.02