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Chikusetsusaponin
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OCC1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21?,22?,23?,24+,25-,26+,27?,28-,29-,33-,34+,35+,36+/m0/s1 |
| InChIKey | WYDPEADEZMZKNM-WEEIJFTFSA-N |
| Formula | C36H58O9 |
| HBA | 8 |
| HBD | 6 |
| MW | 634.85 |
| Rotatable Bonds | 4 |
| TPSA | 156.91 |
| LogP | 4.03 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 634.41 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Calendula stellata | Asteraceae | Plantae | 1565984 |
Showing of synonyms
Chikusetsusaponin
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 634.85 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 634.85 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 634.85 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.73
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.09
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 12.64
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.04
- Plasma Protein Binding
- 100.41
- 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
- 2.0
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.64
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.37
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.84
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -23932.84
- Rat (Acute)
- 2.84
- Rat (Chronic Oral)
- 3.43
- Fathead Minnow
- 44.84
- 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
- 621.42
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.46
- Log(P)
- 4.39
- Log S
- -4.3
- Log(Vapor Pressure)
- -14.2
- Melting Point
- 273.28
- pKa Acid
- 4.36
- pKa Basic
- 7.34
| 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 | 0.8973 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8958 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7596 |