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Russelioside C
- 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)C)C2)C)OC([C@@H]1O[C@]1(O)OC(CO)[C@H](C([C@@H]1O)O)O)C |
|---|---|
| InChI | InChI=1S/C34H56O13/c1-16(36)20-10-13-33(41)22-7-6-18-14-19(8-11-31(18,3)21(22)9-12-32(20,33)4)45-30-26(39)28(43-5)27(17(2)44-30)47-34(42)29(40)25(38)24(37)23(15-35)46-34/h6,16-17,19-30,35-42H,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 | NXVFWUOHRQCNPA-TZKCSQJISA-N |
| Formula | C34H56O13 |
| HBA | 13 |
| HBD | 8 |
| MW | 672.81 |
| Rotatable Bonds | 7 |
| TPSA | 207.99 |
| LogP | 0.07 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 672.37 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Caralluma russeliana | Apocynaceae | Plantae | 120809 |
Showing of synonyms
Russelioside C
Pubchem:
162817519
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 672.81 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 672.81 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 672.81 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 672.81 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 672.81 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.56
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.060
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 54.47
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.850
- Plasma Protein Binding
- 76.39
- 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
- -0.280
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.160
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.860
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.140
- 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
- -98779.510
- Rat (Acute)
- 3.810
- Rat (Chronic Oral)
- 3.830
- Fathead Minnow
- 137.650
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 7476.920
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.310
- Log(P)
- 1.02
- Log S
- -2.1
- Log(Vapor Pressure)
- -210.55
- Melting Point
- 213.5
- pKa Acid
- 5.5
- pKa Basic
- 6.21
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.8198 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.8198 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7610 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7610 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7277 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7277 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.7090 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.7090 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7016 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7016 |