Russelioside B
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Glycoside
| Canonical Smiles | COC1[C@H](O)[C@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3([C@]4(O)CC[C@@H]3C(O[C@@H]3OC(CO)[C@H](C([C@@H]3O)O)O)C)C)C2)C)OC([C@@H]1O[C@]1(O)OC(CO)[C@H](C([C@@H]1O)O)O)C |
|---|---|
| InChI | InChI=1S/C40H66O18/c1-17(53-35-30(47)28(45)26(43)24(15-41)56-35)21-10-13-39(50)23-7-6-19-14-20(8-11-37(19,3)22(23)9-12-38(21,39)4)55-36-31(48)33(52-5)32(18(2)54-36)58-40(51)34(49)29(46)27(44)25(16-42)57-40/h6,17-18,20-36,41-51H,7-16H2,1-5H3/t17?,18?,20-,21+,22?,23?,24?,25?,26+,27+,28?,29?,30-,31-,32-,33?,34-,35+,36-,37-,38+,39-,40+/m0/s1 |
| InChIKey | KRQTVRWFDJBIEP-DKCFPBQYSA-N |
| Formula | C40H66O18 |
| HBA | 18 |
| HBD | 11 |
| MW | 834.95 |
| Rotatable Bonds | 10 |
| TPSA | 287.14 |
| LogP | -2.1 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 58 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 834.42 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Caralluma russeliana | Apocynaceae | Plantae | 120809 |
Showing of synonyms
SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(=CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 834.95 g/mol
SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(=CC4)CC(CC5)OC6CCCCO6
Level: 2
Mol. Weight: 834.95 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 834.95 g/mol
SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(=CC4)CCCC5
Level: 1
Mol. Weight: 834.95 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 834.95 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 834.95 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 834.95 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 834.95 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.79
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 80.770
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 11368.49
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.880
- Plasma Protein Binding
- 71.39
- 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
- Non-Inhibitor
Excretion
- Clearance
- 0.450
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -264.530
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.550
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.970
- Micronucleos
- Safe
- 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
- -20631346.460
- Rat (Acute)
- 3.600
- Rat (Chronic Oral)
- 4.330
- Fathead Minnow
- 26050.940
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 2316640.790
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 1.730
- Log(P)
- -0.33
- Log S
- -1.85
- Log(Vapor Pressure)
- -76153.41
- Melting Point
- 242.74
- pKa Acid
- -488.94
- pKa Basic
- 6.31
No predicted protein targets found for this compound.