3-O-beta-D-apiofuranosyl-(1→4)-[alpha-L-arabinopyranosyl-(1→2)-] beta-D-glucuronopyranosyl oleanolic acid 28-O-beta-D-glucopyranosyl ester
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Oleanane-Type Saponin
| Canonical Smiles | OCC1O[C@@](O)(OC(=O)[C@]23CC[C@@]4(C(=CCC5[C@@]4(C)CCC4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4OC(C(=O)O)[C@H](C([C@@H]4OC4OC[C@H]([C@H]([C@@H]4O)O)O)O)OC4OC([C@@H](C4(O)CO)O)O)[C@@H]3CC(CC2)(C)C)C)[C@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C52H82O24/c1-45(2)14-16-50(43(66)76-52(68)37(61)31(58)30(57)25(19-53)75-52)17-15-48(6)22(23(50)18-45)8-9-27-47(5)12-11-28(46(3,4)26(47)10-13-49(27,48)7)70-42-35(71-41-32(59)29(56)24(55)20-69-41)33(60)34(36(72-42)39(63)64)73-44-51(67,21-54)38(62)40(65)74-44/h8,23-38,40-42,44,53-62,65,67-68H,9-21H2,1-7H3,(H,63,64)/t23-,24+,25?,26?,27?,28-,29+,30+,31?,32-,33?,34-,35-,36?,37-,38-,40?,41?,42+,44?,47-,48+,49+,50-,51?,52+/m0/s1 |
| InChIKey | CHSHRZREHDMNAY-ISGYFWRUSA-N |
| Formula | C52H82O24 |
| HBA | 23 |
| HBD | 14 |
| MW | 1091.2 |
| Rotatable Bonds | 11 |
| TPSA | 391.2 |
| LogP | -2.02 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 76 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 1090.52 |
| 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: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC9CCCO9
Level: 4
Mol. Weight: 1091.2 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1091.2 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCO8
Level: 3
Mol. Weight: 1091.2 g/mol
SMILES: O1CCCC1OC(C2)COC(C2OC3CCCCO3)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8
Level: 3
Mol. Weight: 1091.2 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1091.2 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1091.2 g/mol
SMILES: O1CCCC1OC2CCC(OC2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7
Level: 2
Mol. Weight: 1091.2 g/mol
SMILES: O1CCCC1OC2CC(COC2)OC3CCCCO3
Level: 2
Mol. Weight: 1091.2 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1091.2 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1091.2 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1091.2 g/mol
SMILES: O1CCCC1OC2CCCOC2
Level: 1
Mol. Weight: 1091.2 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1091.2 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1091.2 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 1091.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.31
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 301864.99
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 39451140.77
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.82
- Plasma Protein Binding
- 64.17
- 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
- Non-Inhibitor
Excretion
- Clearance
- 0.75
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -917537.25
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.66
- 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
- -71601924990.81
- Rat (Acute)
- 3.4
- Rat (Chronic Oral)
- 153.68
- Fathead Minnow
- 90382087.54
- 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
- 8053224960.27
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -4467.25
- Log(P)
- -0.15
- Log S
- -2.19
- Log(Vapor Pressure)
- -265188502.04
- Melting Point
- 277.9
- pKa Acid
- -1932228.73
- pKa Basic
- -15526.82