3-O-alpha-L-arabinopyranosyl-echinocystic acid 28-O-alpha-L-rhamnopyranosyl-(1→4)-beta-D-gentiobiosyl ester
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OCC1O[C@@](O)(OCC2O[C@H](O)[C@H](C([C@H]2O)O)O)[C@H](C([C@]1(O)C1(O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CCC3[C@@]([C@@]2(C[C@H]1O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)OC1OC[C@@H]([C@@H]([C@H]1O)O)O)(C)C)O)O |
|---|---|
| InChI | InChI=1S/C53H86O24/c1-22-32(57)36(61)39(64)52(75-22,51(69)31(19-54)76-53(70,41(66)40(51)65)72-21-26-34(59)35(60)37(62)42(67)73-26)77-44(68)50-16-15-45(2,3)17-24(50)23-9-10-28-47(6)13-12-30(74-43-38(63)33(58)25(55)20-71-43)46(4,5)27(47)11-14-48(28,7)49(23,8)18-29(50)56/h9,22,24-43,54-67,69-70H,10-21H2,1-8H3/t22-,24+,25+,26?,27?,28?,29-,30+,31?,32-,33+,34+,35?,36+,37+,38-,39+,40?,41+,42+,43?,47+,48-,49-,50-,51+,52?,53+/m1/s1 |
| InChIKey | ORUFGBNJVBIIRG-RQHQAKKJSA-N |
| Formula | C53H86O24 |
| HBA | 24 |
| HBD | 16 |
| MW | 1107.25 |
| Rotatable Bonds | 9 |
| TPSA | 405.36 |
| LogP | -3.37 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 77 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 1106.55 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dizygotheca kerchoveana | Araliaceae | Plantae | — |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1COC(OC2)CCC2C3(CCCCO3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9
Level: 4
Mol. Weight: 1107.25 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC6(CCCCO6)C7CCC(OC7)OCC8CCCCO8
Level: 3
Mol. Weight: 1107.25 g/mol
SMILES: C1OCCCC1C2(CCCCO2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1107.25 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1107.25 g/mol
SMILES: C1OCCCC1C2(CCCCO2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1107.25 g/mol
SMILES: O1CCCCC1COC(OC2)CCC2C3CCCCO3
Level: 2
Mol. Weight: 1107.25 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1107.25 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1107.25 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 1107.25 g/mol
SMILES: C1OCCCC1C2CCCCO2
Level: 1
Mol. Weight: 1107.25 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1107.25 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1107.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.67
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 352051.11
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 46009961.55
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.69
- Plasma Protein Binding
- 62.18
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.87
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1070074.88
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.62
- 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
- -83505869309.2
- Rat (Acute)
- 3.62
- Rat (Chronic Oral)
- 178.23
- Fathead Minnow
- 105408357.75
- 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
- 9392087651.82
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -5213.95
- Log(P)
- -0.09
- Log S
- -2.58
- Log(Vapor Pressure)
- -309276559.53
- Melting Point
- 237.47
- pKa Acid
- -2253476.32
- pKa Basic
- -18114.81