Argeloside H
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Glycoside
| Canonical Smiles | CO[C@@H]1C[C@@H](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@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C)O[C@H]1[C@H](OC)C[C@@H](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/C57H90O24/c1-25-46(34(64-8)19-39(70-25)74-31-14-17-56(24-68-29(5)59)30(18-31)12-13-33-32(56)15-16-54(6)51-38-23-69-55(51,7)81-57(33,54)80-38)76-40-20-35(65-9)47(26(2)71-40)77-41-21-36(66-10)48(27(3)72-41)78-53-45(63)50(67-11)49(28(4)73-53)79-52-44(62)43(61)42(60)37(22-58)75-52/h12,25-28,31-53,58,60-63H,13-24H2,1-11H3/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+,57-/m0/s1 |
| InChIKey | QCOCYAQJPFXXLG-FJYJEZKOSA-N |
| Formula | C57H90O24 |
| HBA | 24 |
| HBD | 5 |
| MW | 1159.32 |
| Rotatable Bonds | 17 |
| TPSA | 284.36 |
| LogP | 1.87 |
| Number Rings | 11 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 81 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 1158.58 |
| 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)CCC9OC(OC1)CCC1OC1CCCCO1
Level: 5
Mol. Weight: 1159.32 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC(OC9)CCC9OC1CCCCO1
Level: 4
Mol. Weight: 1159.32 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCC(OC3)OC4CCC(OC4)OC5CCCOC5
Level: 4
Mol. Weight: 1159.32 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9
Level: 3
Mol. Weight: 1159.32 g/mol
SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1159.32 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC8CCCCO8
Level: 2
Mol. Weight: 1159.32 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1159.32 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC7CCCCO7
Level: 1
Mol. Weight: 1159.32 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1159.32 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCCC6
Level: 0
Mol. Weight: 1159.32 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1159.32 g/mol
Absorption
- Caco-2 (logPapp)
- -5.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 86799135.170
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 11343619038.88
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.540
- Plasma Protein Binding
- 84.06
- 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
- 3.330
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -263826842.750
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -108.720
- 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
- -20588123758856.371
- Rat (Acute)
- 4.490
- Rat (Chronic Oral)
- 44161.240
- Fathead Minnow
- 25988166009.830
- 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
- 2315592792925.100
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -1287218.960
- Log(P)
- -146.94
- Log S
- -4.29
- Log(Vapor Pressure)
- -76251309960.75
- Melting Point
- -20349.17
- pKa Acid
- -555610967.9
- pKa Basic
- -4469856.9
No predicted protein targets found for this compound.