Russelioside H
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Acylated Pregnane Glycoside
| Canonical Smiles | CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C(=C/C)/C)[C@]3([C@]4(O)CC[C@@H]3[C@H](OC(=O)C)C)C)O)C2)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@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C |
|---|---|
| InChI | InChI=1S/C55H88O22/c1-13-25(2)49(62)74-38-23-37-52(8)17-15-32(20-31(52)14-18-54(37,63)55(64)19-16-33(53(38,55)9)26(3)68-30(7)57)72-39-21-34(65-10)45(27(4)69-39)75-40-22-35(66-11)46(28(5)70-40)76-51-44(61)48(67-12)47(29(6)71-51)77-50-43(60)42(59)41(58)36(24-56)73-50/h13-14,26-29,32-48,50-51,56,58-61,63-64H,15-24H2,1-12H3/b25-13+/t26-,27?,28?,29?,32+,33-,34-,35-,36?,37-,38-,39+,40+,41-,42+,43?,44?,45-,46-,47-,48-,50+,51+,52+,53+,54+,55-/m1/s1 |
| InChIKey | JJYBZZUXEUNUMI-LMZIBARISA-N |
| Formula | C55H88O22 |
| HBA | 22 |
| HBD | 7 |
| MW | 1101.29 |
| Rotatable Bonds | 16 |
| TPSA | 295.74 |
| LogP | 2.0 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 77 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 1100.58 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Caralluma russeliana | Apocynaceae | Plantae | 120809 |
Showing of synonyms
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8
Level: 4
Mol. Weight: 1101.29 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 1101.29 g/mol
SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1101.29 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 1101.29 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1101.29 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 1101.29 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1101.29 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 1101.29 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1101.29 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.09
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 746367.000
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 97542126.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.630
- Plasma Protein Binding
- 84.2
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 4.120
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -2268607.460
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -2.140
- 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
- -177034269722.290
- Rat (Acute)
- 4.320
- Rat (Chronic Oral)
- 381.000
- Fathead Minnow
- 223468098.390
- 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
- 19911440389.070
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -11051.480
- Log(P)
- 2.5
- Log S
- -3.35
- Log(Vapor Pressure)
- -655673650.75
- Melting Point
- 160.52
- pKa Acid
- -4777522.85
- pKa Basic
- -38423.23