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Mulleinsaponin I
- Family: Plantae - Scrophulariaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Saikosaponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)CC[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H68O12/c1-22-28(45)33(54-34-31(48)30(47)29(46)23(19-43)52-34)32(49)35(51-22)53-27-10-11-37(4)24(38(27,5)20-44)8-12-39(6)25(37)9-13-42-26-18-36(2,3)14-16-41(26,21-50-42)17-15-40(39,42)7/h9,13,22-35,43-49H,8,10-12,14-21H2,1-7H3/t22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 |
| InChIKey | WESAMQTYADEPGX-UTQQZZMZSA-N |
| Formula | C42H68O12 |
| HBA | 12 |
| HBD | 7 |
| MW | 764.99 |
| Rotatable Bonds | 6 |
| TPSA | 187.76 |
| LogP | 2.81 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 764.47 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Verbascum sinaiticum | Scrophulariaceae | Plantae | 2072606 |
Showing of synonyms
Mulleinsaponin I
No compound-protein relationship available.
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 764.99 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 764.99 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 764.99 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 764.99 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 764.99 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.19
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 8.560
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1892.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.930
- Plasma Protein Binding
- 106.73
- 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
- 0.080
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -44.940
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.630
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 8.270
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -3434554.460
- Rat (Acute)
- 3.370
- Rat (Chronic Oral)
- 4.030
- Fathead Minnow
- 4340.130
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 383582.920
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 4.720
- Log(P)
- 3.77
- Log S
- -3.58
- Log(Vapor Pressure)
- -12499.58
- Melting Point
- 222.52
- pKa Acid
- -47.35
- pKa Basic
- 7.21