Ilwensisaponin C
- Family: Plantae - Plantaginaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Saponin Glycoside
Canonical Smiles | OCC1OC(OC2C(OC(C(C2OC2OC(CO)C(C(C2O)O)OC2OC(C)C(C(C2O)O)O)O)C)OC2CCC3(C(C2(C)CO)CCC2(C3C(OC)C=C3C2(C)CCC2(C3CC(C)(C)CC2)CO)C)C)C(C(C1O)O)O |
---|---|
InChI | InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17-15-53(26,54)7/h18,24-25,27-49,56-68H,10-17,19-23H2,1-9H3 |
InChIKey | FOSCLSOVGLTOKV-UHFFFAOYSA-N |
Formula | C55H92O22 |
HBA | 22 |
HBD | 13 |
MW | 1105.32 |
Rotatable Bonds | 13 |
TPSA | 346.06 |
LogP | -0.91 |
Number Rings | 9 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 77 |
Formal Charge | 0 |
Fraction CSP3 | 0.96 |
Exact Mass | 1104.61 |
Number of Lipinski Rule Violations | 3 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Verbascum atlanticum | Plantaginaceae | Plantae | 39257 |
Showing of synonyms
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6OCCC(C6OC7CCCCO7)OC(OC8)CCC8OC9CCCCO9
Level: 4
Mol. Weight: 1105.32 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8
Level: 3
Mol. Weight: 1105.32 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1105.32 g/mol
SMILES: O1CCCCC1OC(COCC2)C2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1105.32 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1105.32 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7
Level: 2
Mol. Weight: 1105.32 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1105.32 g/mol
SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3
Level: 2
Mol. Weight: 1105.32 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1105.32 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1105.32 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1105.32 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1105.32 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1105.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.51
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 635370.77
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 83036430.06
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.72
- Plasma Protein Binding
- -7.77
- 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
- 1.83
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1931232.49
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.96
- 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
- -150707111145.77
- Rat (Acute)
- 3.92
- Rat (Chronic Oral)
- 323.37
- Fathead Minnow
- 190235720.91
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 16950367834.48
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -9414.69
- Log(P)
- 0.33
- Log S
- -2.46
- Log(Vapor Pressure)
- -558166922.73
- Melting Point
- 193.94
- pKa Acid
- -4067032.2
- pKa Basic
- -32709.78
No predicted protein targets found for this compound.