Chikosaikoside II
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OCC1OC(OCC2OC(OC3CCC4(C([C@]3(C)CO)CCC3(C4C=CC45[C@@]3(C)C[C@H](C3(C5CC(C)(C)CC3)CO4)O)C)C)C(C(C2OC2OC(C)C(C(C2O)O)O)O)O)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C48H78O18/c1-22-30(52)32(54)36(58)40(62-22)66-38-24(19-60-39-35(57)33(55)31(53)23(18-49)63-39)64-41(37(59)34(38)56)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,43?,44+,45?,46+,47?,48?/m1/s1 |
| InChIKey | ZDKCXSMMRXSSDE-KVCOQGSCSA-N |
| Formula | C48H78O18 |
| HBA | 18 |
| HBD | 11 |
| MW | 943.13 |
| Rotatable Bonds | 9 |
| TPSA | 287.14 |
| LogP | -0.4 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 66 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 942.52 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Bupleurum spinosum | Apiaceae | Plantae | 199135 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2C(OC3CCCCO3)CCC(O2)OC(CC4)CC(CC5)C4C(C=C6)C5C7CCC(C8C679)(CO9)CCCC8
Level: 3
Mol. Weight: 943.13 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(C=C5)C4C6CCC(C7C568)(CO8)CCCC7
Level: 2
Mol. Weight: 943.13 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8
Level: 2
Mol. Weight: 943.13 g/mol
SMILES: O1CCCCC1OCC2C(CCCO2)OC3CCCCO3
Level: 2
Mol. Weight: 943.13 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 943.13 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 943.13 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 943.13 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 943.13 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 943.13 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.57
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 4310.18
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 564124.53
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.86
- Plasma Protein Binding
- 15.95
- 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
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.2
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -13115.24
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.27
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- 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
- -1023858394.61
- Rat (Acute)
- 3.68
- Rat (Chronic Oral)
- 3.93
- Fathead Minnow
- 1292411.3
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 115151980.05
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -51.02
- Log(P)
- 1.4
- Log S
- -2.6
- Log(Vapor Pressure)
- -3791774.44
- Melting Point
- 234.77
- pKa Acid
- -27543.15
- pKa Basic
- -198.46
No predicted protein targets found for this compound.