Mulleinsaponin V
- 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]([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=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)[C@H](C2)OC(=O)C)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C56H90O24/c1-23-34(62)37(65)40(68)46(72-23)78-43-27(20-58)76-48(42(70)39(43)67)79-44-35(63)24(2)73-49(45(44)80-47-41(69)38(66)36(64)26(19-57)75-47)77-32-12-13-51(6)28(52(32,7)21-59)10-14-53(8)29(51)11-15-56-30-16-50(4,5)33(74-25(3)60)18-55(30,22-71-56)31(61)17-54(53,56)9/h11,15,23-24,26-49,57-59,61-70H,10,12-14,16-22H2,1-9H3/t23-,24+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,51-,52-,53+,54-,55+,56-/m0/s1 |
| InChIKey | CAIAEOHSJPVYCV-RXZWQMRASA-N |
| Formula | C56H90O24 |
| HBA | 24 |
| HBD | 13 |
| MW | 1147.31 |
| Rotatable Bonds | 12 |
| TPSA | 372.36 |
| LogP | -2.01 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 80 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 1146.58 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Verbascum fruticulosum | Scrophulariaceae | Plantae | 39257 |
Showing of synonyms
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: 1147.31 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 1147.31 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(OC8)CCC8OC9CCCCO9
Level: 3
Mol. Weight: 1147.31 g/mol
SMILES: O1CCCCC1OC(COCC2)C2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1147.31 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 1147.31 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 1147.31 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1147.31 g/mol
SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3
Level: 2
Mol. Weight: 1147.31 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 1147.31 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1147.31 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1147.31 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 1147.31 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1147.31 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.49
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 3744358.510
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 489344368.32
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.600
- Plasma Protein Binding
- 71.74
- 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
- 1.400
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -11381029.830
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -5.490
- 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
- -888136483470.010
- Rat (Acute)
- 4.160
- Rat (Chronic Oral)
- 1904.610
- Fathead Minnow
- 1121081943.570
- 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
- 99890721346.350
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -55516.340
- Log(P)
- -5.72
- Log S
- -2.32
- Log(Vapor Pressure)
- -3289350928.31
- Melting Point
- -6.51
- pKa Acid
- -23968017.77
- pKa Basic
- -192812.1
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7639 |