Songarosaponin C
- Family: Plantae - Scrophulariaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Saikosaponin
| Canonical Smiles | OC[C@H]1OC(OC2C(OC(C(C2OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3C=C[C@]34[C@@]2(C)CC[C@@]2(C4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C54H88O22/c1-24-32(58)42(75-46-40(66)37(63)41(26(20-56)73-46)68-21-27-34(60)35(61)38(64)44(67)71-27)43(76-45-39(65)36(62)33(59)25(19-55)72-45)47(70-24)74-31-10-11-49(4)28(50(31,5)22-57)8-12-51(6)29(49)9-13-54-30-18-48(2,3)14-16-53(30,23-69-54)17-15-52(51,54)7/h9,13,24-47,55-67H,8,10-12,14-23H2,1-7H3/t24?,25-,26-,27-,28?,29?,30?,31+,32?,33-,34-,35+,36+,37-,38-,39-,40-,41-,42?,43?,44-,45?,46?,47?,49+,50+,51-,52+,53-,54+/m1/s1 |
| InChIKey | FBBKUOFYOHMKHK-LBVDMVOISA-N |
| Formula | C54H88O22 |
| HBA | 22 |
| HBD | 13 |
| MW | 1089.28 |
| Rotatable Bonds | 12 |
| TPSA | 346.06 |
| LogP | -1.55 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 76 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1088.58 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Verbascum thapisforme | Scrophulariaceae | Plantae | 39257 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1COC2CCC(OC2)OC(C3OC4CCCCO4)CCOC3OC(CC5)CC(CC6)C5C(C=C7)C6C8CCC(C9C178)(CO1)CCCC9
Level: 4
Mol. Weight: 1089.28 g/mol
SMILES: O1CCCCC1COC2CCC(OC2)OC3CC(OCC3)OC(CC4)CC(CC5)C4C(C=C6)C5C7CCC(C8C679)(CO9)CCCC8
Level: 3
Mol. Weight: 1089.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 1089.28 g/mol
SMILES: O1CCCCC1COC2CCC(OC2)OC3C(COCC3)OC4CCCCO4
Level: 3
Mol. Weight: 1089.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 1089.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 1089.28 g/mol
SMILES: O1CCCCC1COC2CCC(OC2)OC3CCOCC3
Level: 2
Mol. Weight: 1089.28 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1089.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 1089.28 g/mol
SMILES: O1CCCCC1COC2CCCOC2
Level: 1
Mol. Weight: 1089.28 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1089.28 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1089.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 1089.28 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1089.28 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.64
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 590126.13
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 77123434.75
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.78
- Plasma Protein Binding
- 61.13
- 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
- 0.76
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1793706.56
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.83
- 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
- -139975320067.51
- Rat (Acute)
- 3.69
- Rat (Chronic Oral)
- 300.3
- Fathead Minnow
- 176689072.83
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 15743338499.31
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -8741.71
- Log(P)
- -0.24
- Log S
- -2.36
- Log(Vapor Pressure)
- -518419967.61
- Melting Point
- 190.97
- pKa Acid
- -3777413.8
- pKa Basic
- -30378.02
No predicted protein targets found for this compound.