Russelioside G
- Family: N/A
- Kingdom: N/A
-
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)c3ccccc3)[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]1OC(CO)[C@H]([C@@H](C1O)O)O)C |
|---|---|
| InChI | InChI=1S/C43H62O15/c1-22(53-24(3)45)28-14-17-43(51)41(28,5)32(57-38(49)25-10-8-7-9-11-25)20-31-40(4)15-13-27(18-26(40)12-16-42(31,43)50)55-33-19-29(52-6)37(23(2)54-33)58-39-36(48)35(47)34(46)30(21-44)56-39/h7-12,22-23,27-37,39,44,46-48,50-51H,13-21H2,1-6H3/t22-,23?,27+,28-,29-,30?,31-,32-,33+,34-,35+,36?,37-,39+,40+,41+,42+,43-/m1/s1 |
| InChIKey | KVULLTOLZZRDPB-JLMRGYJBSA-N |
| Formula | C43H62O15 |
| HBA | 15 |
| HBD | 6 |
| MW | 818.95 |
| Rotatable Bonds | 10 |
| TPSA | 220.13 |
| LogP | 2.3 |
| Number Rings | 7 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 58 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.77 |
| Exact Mass | 818.41 |
| Number of Lipinski Rule Violations | 3 |
No species information available.
Showing of synonyms
- No literature references found.
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 550.74 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC6CCCCO6
Level: 2
Mol. Weight: 450.62 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 430.63 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCCC5
Level: 1
Mol. Weight: 350.5 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 330.51 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 186.25 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 230.39 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 86.13 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 78.11 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.19
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 95.690
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 13228.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.780
- Plasma Protein Binding
- 97.23
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 3.340
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -309.870
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.140
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.050
- 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
- -24011182.880
- Rat (Acute)
- 4.920
- Rat (Chronic Oral)
- 3.750
- Fathead Minnow
- 30315.720
- 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
- 2696895.730
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.640
- Log(P)
- 3.73
- Log S
- -3.44
- Log(Vapor Pressure)
- -88699.38
- Melting Point
- 213.14
- pKa Acid
- -580.84
- pKa Basic
- 4.28
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7310 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7310 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7130 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7130 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7076 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7076 |
| Acidic phospholipase A2 3 | P60045 | PA2A3_NAJSG | Naja sagittifera | 2 | 0.7035 |
| Acidic phospholipase A2 3 | P60045 | PA2A3_NAJSG | Naja sagittifera | 2 | 0.7035 |