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Russelioside A
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Glycoside
| Canonical Smiles | OCC1O[C@@H](OC([C@H]2CC[C@]3([C@]2(C)CCC2C3CC=C3[C@]2(C)CC[C@@H](C3)O[C@@H]2OC(C)[C@@H](C([C@@H]2O)OC)O)O)C)[C@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C34H56O12/c1-16(43-30-27(39)26(38)25(37)23(15-35)46-30)20-10-13-34(41)22-7-6-18-14-19(8-11-32(18,3)21(22)9-12-33(20,34)4)45-31-28(40)29(42-5)24(36)17(2)44-31/h6,16-17,19-31,35-41H,7-15H2,1-5H3/t16?,17?,19-,20+,21?,22?,23?,24-,25+,26?,27-,28-,29?,30+,31-,32-,33+,34-/m0/s1 |
| InChIKey | RDKMTCYJYWCWFW-IHKSVWQUSA-N |
| Formula | C34H56O12 |
| HBA | 12 |
| HBD | 7 |
| MW | 656.81 |
| Rotatable Bonds | 7 |
| TPSA | 187.76 |
| LogP | 0.75 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 656.38 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Caralluma russeliana | Apocynaceae | Plantae | 120809 |
Showing of synonyms
Russelioside A
Pubchem:
162817520
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(=CC4)CC(CC5)OC6CCCCO6
Level: 2
Mol. Weight: 656.81 g/mol
SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(=CC4)CCCC5
Level: 1
Mol. Weight: 656.81 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 656.81 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 656.81 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 656.81 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.34
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.98
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 39.5
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.82
- Plasma Protein Binding
- 78.12
- 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
- 0.96
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.43
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.51
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.59
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -73951.64
- Rat (Acute)
- 3.92
- Rat (Chronic Oral)
- 3.4
- Fathead Minnow
- 106.35
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 5297.32
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.95
- Log(P)
- 1.4
- Log S
- -2.67
- Log(Vapor Pressure)
- -130.61
- Melting Point
- 217.63
- pKa Acid
- 8.33
- pKa Basic
- 5.84
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8964 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8964 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7252 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7252 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7028 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7028 |