Arganine R
- Family: Plantae - Sapotaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O |
|---|---|
| InChI | InChI=1S/C57H92O26/c1-24-40(79-45-37(68)33(64)28(62)19-74-45)35(66)38(69)46(77-24)81-42-34(65)29(63)20-75-48(42)83-50(72)56-14-12-51(2,3)16-26(56)25-8-9-32-52(4)17-27(61)44(53(5,21-59)31(52)10-11-55(32,7)54(25,6)13-15-56)82-47-39(70)36(67)41(30(18-58)78-47)80-49-43(71)57(73,22-60)23-76-49/h8,24,26-49,58-71,73H,9-23H2,1-7H3/t24-,26-,27-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,52-,53-,54+,55+,56-,57+/m0/s1 |
| InChIKey | FRNIFSAIUOQFBT-WLTTWGFVSA-N |
| Formula | C57H92O26 |
| HBA | 26 |
| HBD | 15 |
| MW | 1193.34 |
| Rotatable Bonds | 13 |
| TPSA | 412.82 |
| LogP | -3.32 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 83 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 1192.59 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Argania spinosa | Sapotaceae | Plantae | 2945705 |
Showing of synonyms
- Kojom Foko L.P, Jakhan J, et al. (2007). New triterpenoid saponins from Argania spinosa.. Journal of Natural Medicines,2007,61(4),375–380. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OC9)CCC9OC1CCCO1
Level: 5
Mol. Weight: 1193.34 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9
Level: 4
Mol. Weight: 1193.34 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OC8)CCC8OC9CCCO9
Level: 4
Mol. Weight: 1193.34 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1193.34 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1193.34 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCO8
Level: 3
Mol. Weight: 1193.34 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1193.34 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1193.34 g/mol
SMILES: O1CCCC1OC2CCC(OC2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7
Level: 2
Mol. Weight: 1193.34 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1193.34 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1193.34 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1193.34 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1193.34 g/mol
SMILES: O1CCCC1OC2CCCOC2
Level: 1
Mol. Weight: 1193.34 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1193.34 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1193.34 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 1193.34 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.47
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 775123709.420
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 101299537549.38
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.580
- Plasma Protein Binding
- 70.45
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.330
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -2355997927.240
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -962.570
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.050
- 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
- -183853785826686.812
- Rat (Acute)
- 4.080
- Rat (Chronic Oral)
- 394349.920
- Fathead Minnow
- 232076145583.290
- 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
- 20678456014585.879
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -11495146.950
- Log(P)
- -1337.88
- Log S
- -3.07
- Log(Vapor Pressure)
- -680931139226.39
- Melting Point
- -203392.1
- pKa Acid
- -4961657311.76
- pKa Basic
- -39916371.6
No predicted protein targets found for this compound.