Senegaloside A
- Family: Plantae - Mimosaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpene Saponin
| Canonical Smiles | OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)C(=O)C2)C(=O)O)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)OC1OCC(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C57H90O26/c1-52(2)16-24-23-8-9-31-54(5)12-11-33(53(3,4)30(54)10-13-56(31,7)55(23,6)14-15-57(24,51(72)73)17-32(52)62)80-50-45(41(70)43(28(19-59)78-50)81-47-39(68)35(64)26(61)21-75-47)83-48-42(71)44(82-49-40(69)37(66)36(65)27(18-58)77-49)29(22-76-48)79-46-38(67)34(63)25(60)20-74-46/h8,24-31,33-50,58-61,63-71H,9-22H2,1-7H3,(H,72,73)/t24?,25?,26?,27?,28?,29?,30?,31?,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,54-,55+,56+,57+/m0/s1 |
| InChIKey | FBAFLURUZPVSBG-IYATUMGZSA-N |
| Formula | C57H90O26 |
| HBA | 25 |
| HBD | 14 |
| MW | 1191.32 |
| Rotatable Bonds | 13 |
| TPSA | 409.66 |
| LogP | -2.55 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 83 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1190.57 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Acacia senegal | Mimosaceae | Plantae | 138043 |
Showing of synonyms
No compound-protein relationship available.
SMILES: C1C(=O)CCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC(C6)OC7CCCCO7)C6OC(C8)OCC(OC9CCCCO9)C8OC1CCCCO1
Level: 5
Mol. Weight: 1191.32 g/mol
SMILES: C1C(=O)CCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(C7)OCC(OC8CCCCO8)C7OC9CCCCO9
Level: 4
Mol. Weight: 1191.32 g/mol
SMILES: C1C(=O)CCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC(C6)OC7CCCCO7)C6OC(OCC8)CC8OC9CCCCO9
Level: 4
Mol. Weight: 1191.32 g/mol
SMILES: C1C(=O)CCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC(C6)OC7CCCCO7)C6OC(OC8)CCC8OC9CCCCO9
Level: 4
Mol. Weight: 1191.32 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CC(COC4)OC5CCCCO5
Level: 4
Mol. Weight: 1191.32 g/mol
SMILES: C1C(=O)CCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC8CCCCO8
Level: 3
Mol. Weight: 1191.32 g/mol
SMILES: C1C(=O)CCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1191.32 g/mol
SMILES: C1C(=O)CCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8
Level: 3
Mol. Weight: 1191.32 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CC(COC3)OC4CCCCO4
Level: 3
Mol. Weight: 1191.32 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CCCOC4
Level: 3
Mol. Weight: 1191.32 g/mol
SMILES: O1CCCCC1OC(COC2)CC2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1191.32 g/mol
SMILES: C1C(=O)CCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1191.32 g/mol
SMILES: C1C(=O)CCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 1191.32 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1191.32 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1191.32 g/mol
SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3
Level: 2
Mol. Weight: 1191.32 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1191.32 g/mol
SMILES: C1C(=O)CCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1191.32 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1191.32 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1191.32 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(C=34)CCC5C4CCC(=O)C5
Level: 0
Mol. Weight: 1191.32 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1191.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.3
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 246403239.86
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 32201980889.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.84
- Plasma Protein Binding
- 13.36
- 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
- 1.86
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -748945115.68
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -305.87
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- 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
- -58445043108421.0
- Rat (Acute)
- 3.51
- Rat (Chronic Oral)
- 125359.68
- Fathead Minnow
- 73774407439.73
- 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
- 6573447081840.75
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -3654177.49
- Log(P)
- -426.09
- Log S
- -1.91
- Log(Vapor Pressure)
- -216460308433.88
- Melting Point
- -62375.01
- pKa Acid
- -1577255227.88
- pKa Basic
- -12688948.05
No predicted protein targets found for this compound.