Argeloside J
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Glycoside
| Canonical Smiles | CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@@H](OC2C)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@@]54O[C@H]4[C@@H]3[C@](O5)(C)OC4)C)C2)COC(=O)C)OC([C@H]1O[C@H]1C[C@@H](OC)[C@@H](C(O1)C)O[C@@H]1OC(C)[C@H]([C@@H](C1O)OC)O)C |
|---|---|
| InChI | InChI=1S/C50H78O19/c1-23-39(53)44(57-10)40(54)46(63-23)67-43-26(4)62-38(20-34(43)56-9)66-42-25(3)61-37(19-33(42)55-8)65-41-24(2)60-36(18-32(41)52)64-29-13-16-49(22-58-27(5)51)28(17-29)11-12-31-30(49)14-15-47(6)45-35-21-59-48(45,7)69-50(31,47)68-35/h11,23-26,29-46,52-54H,12-22H2,1-10H3/t23?,24?,25?,26?,29-,30-,31+,32+,33+,34+,35+,36-,37-,38-,39+,40?,41+,42+,43+,44-,45-,46-,47+,48+,49+,50-/m0/s1 |
| InChIKey | CXQGCXRSBDXDEL-MPSAXPHCSA-N |
| Formula | C50H78O19 |
| HBA | 19 |
| HBD | 3 |
| MW | 983.16 |
| Rotatable Bonds | 13 |
| TPSA | 216.21 |
| LogP | 3.39 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 69 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 982.51 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Solenostemma argel | Apocynaceae | Plantae | 219273 |
Showing of synonyms
- Plaza A, Perrone A, et al. (2005). New antiproliferative 14,15-secopregnane glycosides from Solenostemma argel. Tetrahedron,2005,61(31),7470-7480. [View]
No compound-protein relationship available.
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC(OC9)CCC9OC1CCCCO1
Level: 4
Mol. Weight: 983.16 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9
Level: 3
Mol. Weight: 983.16 g/mol
SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 983.16 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC8CCCCO8
Level: 2
Mol. Weight: 983.16 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 983.16 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC7CCCCO7
Level: 1
Mol. Weight: 983.16 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 983.16 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCCC6
Level: 0
Mol. Weight: 983.16 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 983.16 g/mol
Absorption
- Caco-2 (logPapp)
- -5.54
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 39244.020
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 5129469.8
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.440
- Plasma Protein Binding
- 88.08
- 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
- 3.290
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -119300.830
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.280
- 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
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -9309742370.390
- Rat (Acute)
- 5.080
- Rat (Chronic Oral)
- 21.330
- Fathead Minnow
- 11751586.200
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 1047085191.270
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -561.330
- Log(P)
- 3.81
- Log S
- -5.68
- Log(Vapor Pressure)
- -34479837.27
- Melting Point
- 174.04
- pKa Acid
- -251154.16
- pKa Basic
- -2000.04
No predicted protein targets found for this compound.