Pendulaoside B
- Family: Plantae - Sapindaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | CCC(C(=O)O[C@H]1CC(C)(C)C[C@@]2([C@@]1(CO)[C@H](O)C[C@@]1(C2=CCC2[C@@]1(C)CCC1[C@]2(C)CC[C@@H]([C@]1(C)CO)OC1OC(C(=O)O)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OC(C(C1O)O)CO)O)C)C)C |
|---|---|
| InChI | InChI=1S/C53H86O21/c1-10-24(2)43(67)70-32-18-47(3,4)21-52(9)29-12-11-28-48(5)15-14-31(49(6,22-56)27(48)13-16-50(28,7)51(29,8)17-30(58)53(32,52)23-57)71-46-41(74-45-37(63)35(61)33(59)25(19-54)68-45)39(38(64)40(73-46)42(65)66)72-44-36(62)34(60)26(20-55)69-44/h12,24-28,30-41,44-46,54-64H,10-11,13-23H2,1-9H3,(H,65,66)/t24?,25?,26?,27?,28?,30-,31+,32+,33?,34?,35?,36?,37?,38?,39?,40?,41?,44?,45?,46?,48+,49-,50-,51-,52+,53+/m1/s1 |
| InChIKey | GGXIRTFEPAIOKO-XTSVCANUSA-N |
| Formula | C53H86O21 |
| HBA | 20 |
| HBD | 12 |
| MW | 1059.25 |
| Rotatable Bonds | 14 |
| TPSA | 341.51 |
| LogP | 0.25 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 74 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 1058.57 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Harpullia pendula | Sapindaceae | Plantae | 884417 |
Showing of synonyms
- Ghaly N, Nabil M, et al. (2017). Pendulaosides A and B. Two acylated triterpenoid saponins from Harpullia pendula seed extract. Phytochemistry Letters, 2017, 21, 278-282. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OC2C(OC3CCCO3)CCOC2OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8
Level: 3
Mol. Weight: 1059.25 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1059.25 g/mol
SMILES: O1CCCC1OC2CC(OCC2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7
Level: 2
Mol. Weight: 1059.25 g/mol
SMILES: O1CCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1059.25 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1059.25 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1059.25 g/mol
SMILES: O1CCCC1OC2CCOCC2
Level: 1
Mol. Weight: 1059.25 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1059.25 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1059.25 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 1059.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.18
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 104718.09
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 13686342.74
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.87
- Plasma Protein Binding
- 43.6
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 1.62
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -318306.99
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.42
- 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
- -24840050255.31
- Rat (Acute)
- 3.37
- Rat (Chronic Oral)
- 52.96
- Fathead Minnow
- 31355266.78
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 2793812024.2
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -1542.26
- Log(P)
- 1.67
- Log S
- -2.08
- Log(Vapor Pressure)
- -91998688.07
- Melting Point
- 209.87
- pKa Acid
- -670266.46
- pKa Basic
- -5371.26
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7382 |