Verbascosaponin
- Family: Plantae - Scrophulariaceae
- Kingdom: Plantae
- Class: Saponin
| Canonical Smiles | OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC34[C@@]2(C)CCC2(C4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@@H](C1O)O)O |
|---|---|
| InChI | InChI=1S/C54H88O21/c1-24-32(58)35(61)38(64)44(68-24)73-41-27(21-56)71-46(40(66)37(41)63)74-42-33(59)25(2)69-47(43(42)75-45-39(65)36(62)34(60)26(20-55)70-45)72-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54-30-19-48(3,4)15-17-53(30,23-67-54)18-16-52(51,54)8/h10,14,24-47,55-66H,9,11-13,15-23H2,1-8H3/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?/m0/s1 |
| InChIKey | FFKHYLGULXFXII-PFHVSEJCSA-N |
| Formula | C54H88O21 |
| HBA | 21 |
| HBD | 12 |
| MW | 1073.28 |
| Rotatable Bonds | 11 |
| TPSA | 325.83 |
| LogP | -0.52 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 75 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1072.58 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Verbascum ballii | Scrophulariaceae | Plantae | 39257 |
Showing of synonyms
- Arrif S, Benkhaled M, et al. (2006). Glycosylated iridoids and a triterpene saponin from Verbascum ballii (Batt.) M. Qaiser. Biochemical Systematics and Ecology,2006,34(3),259-262. [View]
No compound-protein relationship available.
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7OCCC(C7OC8CCCCO8)OC(OC9)CCC9OC1CCCCO1
Level: 4
Mol. Weight: 1073.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 1073.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(OC8)CCC8OC9CCCCO9
Level: 3
Mol. Weight: 1073.28 g/mol
SMILES: O1CCCCC1OC(COCC2)C2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1073.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 1073.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 1073.28 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1073.28 g/mol
SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3
Level: 2
Mol. Weight: 1073.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 1073.28 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1073.28 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1073.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 1073.28 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1073.28 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.48
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 354477.910
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 46327037.75
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.780
- Plasma Protein Binding
- 77.28
- 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
- 0.880
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1077454.180
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.570
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.050
- 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
- -84081340854.640
- Rat (Acute)
- 3.780
- Rat (Chronic Oral)
- 180.330
- Fathead Minnow
- 106134785.380
- 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
- 9456815922.660
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -5242.520
- Log(P)
- 1.62
- Log S
- -2.82
- Log(Vapor Pressure)
- -311407992.95
- Melting Point
- 198.53
- pKa Acid
- -2269000.68
- pKa Basic
- -18236.51