Russelioside F
- 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)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]1C[C@@H](OC)[C@@H](C(O1)C)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C |
|---|---|
| InChI | InChI=1S/C50H74O18/c1-25(61-28(4)52)32-16-19-50(58)48(32,6)37(66-45(56)29-12-10-9-11-13-29)23-36-47(5)17-15-31(20-30(47)14-18-49(36,50)57)64-38-21-33(59-7)43(26(2)62-38)67-39-22-34(60-8)44(27(3)63-39)68-46-42(55)41(54)40(53)35(24-51)65-46/h9-14,25-27,31-44,46,51,53-55,57-58H,15-24H2,1-8H3/t25-,26?,27?,31+,32-,33-,34-,35?,36-,37-,38+,39+,40-,41+,42?,43-,44-,46+,47+,48+,49+,50-/m1/s1 |
| InChIKey | YKGLKBXWKCEJLX-YBBKODCISA-N |
| Formula | C50H74O18 |
| HBA | 18 |
| HBD | 6 |
| MW | 963.12 |
| Rotatable Bonds | 13 |
| TPSA | 247.82 |
| LogP | 2.84 |
| Number Rings | 8 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 68 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 962.49 |
| 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: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8
Level: 4
Mol. Weight: 963.12 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 963.12 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 963.12 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC6CCCCO6
Level: 2
Mol. Weight: 963.12 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 963.12 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 963.12 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCCC5
Level: 1
Mol. Weight: 963.12 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 963.12 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 963.12 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 963.12 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 963.12 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 963.12 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.02
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 13381.820
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1749598.02
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.690
- Plasma Protein Binding
- 95.75
- 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
- 3.450
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -40691.210
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.340
- Liver Injury II
- Toxic
- 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
- -3175437571.470
- Rat (Acute)
- 4.930
- Rat (Chronic Oral)
- 8.370
- Fathead Minnow
- 4008326.440
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 357144682.430
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -178.510
- Log(P)
- 4.21
- Log S
- -3.75
- Log(Vapor Pressure)
- -11760462.22
- Melting Point
- 212.76
- pKa Acid
- -85609.3
- pKa Basic
- -673.88
| 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 | 0.9028 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.9028 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7111 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7111 |
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 2 | 0.7093 |
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 2 | 0.7093 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7061 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7061 |