Argeloside L
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Glycoside
| Canonical Smiles | COC1CC(OC(C1OC1CC(O)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1OC(CO)C(C(C1O)O)O)C)OC1C(OC)CC(OC1C)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@]43O[C@H]3[C@@H]2[C@](O4)(C)OC3)C)C1)COC(=O)C |
|---|---|
| InChI | InChI=1S/C56H88O23/c1-25-47(74-42-21-37(65-10)50(28(4)71-42)77-52-46(62)45(61)44(60)38(22-57)73-52)34(59)18-40(68-25)75-48-27(3)70-43(20-36(48)64-9)76-49-26(2)69-41(19-35(49)63-8)72-31-13-16-55(24-66-29(5)58)30(17-31)11-12-33-32(55)14-15-53(6)51-39-23-67-54(51,7)79-56(33,53)78-39/h11,25-28,31-52,57,59-62H,12-24H2,1-10H3/t25?,26?,27?,28?,31-,32-,33+,34?,35?,36?,37?,38?,39+,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51-,52?,53+,54+,55+,56-/m0/s1 |
| InChIKey | WTSRDWWLWHSPEH-YLQCICHRSA-N |
| Formula | C56H88O23 |
| HBA | 23 |
| HBD | 5 |
| MW | 1129.3 |
| Rotatable Bonds | 16 |
| TPSA | 275.13 |
| LogP | 2.24 |
| Number Rings | 11 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 79 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 1128.57 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Solenostemma argel | Apocynaceae | Plantae | 219273 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC(OC9)CCC9OC(OC1)CCC1OC1CCCCO1
Level: 5
Mol. Weight: 1129.3 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC(OC9)CCC9OC1CCCCO1
Level: 4
Mol. Weight: 1129.3 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCC(OC3)OC4CCC(OC4)OC5CCCOC5
Level: 4
Mol. Weight: 1129.3 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9
Level: 3
Mol. Weight: 1129.3 g/mol
SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1129.3 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC8CCCCO8
Level: 2
Mol. Weight: 1129.3 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1129.3 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC7CCCCO7
Level: 1
Mol. Weight: 1129.3 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1129.3 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCCC6
Level: 0
Mol. Weight: 1129.3 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1129.3 g/mol
Absorption
- Caco-2 (logPapp)
- -5.81
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 6296320.350
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 822855713.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.530
- Plasma Protein Binding
- 65.13
- 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
- Inhibitor
Excretion
- Clearance
- 3.300
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -19137758.680
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -8.920
- 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
- Safe
- T. Pyriformis
- -1493443422622.150
- Rat (Acute)
- 4.550
- Rat (Chronic Oral)
- 3204.860
- Fathead Minnow
- 1885155343.420
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 167970956013.850
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -93358.670
- Log(P)
- -7.97
- Log S
- -4.55
- Log(Vapor Pressure)
- -5531201135.4
- Melting Point
- -284.85
- pKa Acid
- -40303423.27
- pKa Basic
- -324224.61