3-O-beta-D-apiofuranosyl-(1→4)-[alpha-L-arabinopyranosyl-(1→2)-] beta-D-glucuronopyranosyl oleanolic acid
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Oleanane-Type Saponin
| Canonical Smiles | OCC1(O)C(O[C@H]2C(O)[C@H](OC3OC[C@H]([C@H]([C@@H]3O)O)O)[C@@H](OC2C(=O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)OC([C@@H]1O)O |
|---|---|
| InChI | InChI=1S/C46H72O18/c1-40(2)14-16-45(38(56)57)17-15-43(6)21(22(45)18-40)8-9-25-42(5)12-11-26(41(3,4)24(42)10-13-44(25,43)7)60-37-31(61-36-28(50)27(49)23(48)19-59-36)29(51)30(32(62-37)34(53)54)63-39-46(58,20-47)33(52)35(55)64-39/h8,22-33,35-37,39,47-52,55,58H,9-20H2,1-7H3,(H,53,54)(H,56,57)/t22-,23+,24?,25?,26-,27+,28-,29?,30-,31-,32?,33-,35?,36?,37+,39?,42-,43+,44+,45-,46?/m0/s1 |
| InChIKey | JQWLVEBTFUQMEN-RGLYMZRRSA-N |
| Formula | C46H72O18 |
| HBA | 16 |
| HBD | 10 |
| MW | 913.06 |
| Rotatable Bonds | 9 |
| TPSA | 291.82 |
| LogP | 1.4 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 64 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 912.47 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Schefflera arboricola | Araliaceae | Plantae | 46415 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCC1OC(C2)COC(C2OC3CCCCO3)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8
Level: 3
Mol. Weight: 913.06 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 913.06 g/mol
SMILES: O1CCCC1OC2CCC(OC2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7
Level: 2
Mol. Weight: 913.06 g/mol
SMILES: O1CCCC1OC2CC(COC2)OC3CCCCO3
Level: 2
Mol. Weight: 913.06 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 913.06 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 913.06 g/mol
SMILES: O1CCCC1OC2CCCOC2
Level: 1
Mol. Weight: 913.06 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 913.06 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 913.06 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 913.06 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
- 1032.41
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 135824.28
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.99
- Plasma Protein Binding
- 82.57
- 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
- Non-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
- 0.2
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -3153.94
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.33
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.07
- 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
- -246512709.65
- Rat (Acute)
- 2.77
- Rat (Chronic Oral)
- 4.82
- Fathead Minnow
- 311176.07
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 27721112.2
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -3.76
- Log(P)
- 2.85
- Log S
- -2.56
- Log(Vapor Pressure)
- -912728.28
- Melting Point
- 250.33
- pKa Acid
- -6584.65
- pKa Basic
- -12.67