3-O-alpha-L-ramnopyranosyl-(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 | OC1[C@H](OC2OC[C@H]([C@H]([C@@H]2O)O)O)[C@@H](OC([C@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C |
|---|---|
| InChI | InChI=1S/C47H74O17/c1-21-28(49)30(51)32(53)39(60-21)62-34-33(54)35(63-38-31(52)29(50)24(48)20-59-38)40(64-36(34)37(55)56)61-27-12-13-44(6)25(43(27,4)5)11-14-46(8)26(44)10-9-22-23-19-42(2,3)15-17-47(23,41(57)58)18-16-45(22,46)7/h9,21,23-36,38-40,48-54H,10-20H2,1-8H3,(H,55,56)(H,57,58)/t21-,23+,24-,25?,26?,27+,28-,29-,30+,31+,32+,33?,34+,35+,36?,38?,39?,40-,44+,45-,46-,47+/m1/s1 |
| InChIKey | VUCSYQUGUMWAFG-XBQNVTKESA-N |
| Formula | C47H74O17 |
| HBA | 15 |
| HBD | 9 |
| MW | 911.09 |
| Rotatable Bonds | 8 |
| TPSA | 271.59 |
| LogP | 2.47 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 64 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 910.49 |
| 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: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8
Level: 3
Mol. Weight: 911.09 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 911.09 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 911.09 g/mol
SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3
Level: 2
Mol. Weight: 911.09 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 911.09 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 911.09 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 911.09 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 911.09 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.13
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 974.88
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 128283.5
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.08
- Plasma Protein Binding
- 92.59
- 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
- 1.6
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -2979.84
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.77
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.34
- 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
- -232827376.87
- Rat (Acute)
- 2.7
- Rat (Chronic Oral)
- 4.23
- Fathead Minnow
- 293900.84
- 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
- 26182109.15
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -2.81
- Log(P)
- 3.54
- Log S
- -2.78
- Log(Vapor Pressure)
- -862048.66
- Melting Point
- 246.29
- pKa Acid
- -6214.21
- pKa Basic
- -7.55