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Russelioside D
- 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@]2(O)OC(CO)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C |
|---|---|
| InChI | InChI=1S/C40H66O19/c1-17(42)21-10-13-38(50)23-7-6-19-14-20(8-11-36(19,3)22(23)9-12-37(21,38)4)56-35-30(47)32(53-5)31(18(2)55-35)59-40(52)34(49)29(46)27(44)25(58-40)16-54-39(51)33(48)28(45)26(43)24(15-41)57-39/h6,17-18,20-35,41-52H,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 | FVYUMHYDEYGDON-UBZNGCPHSA-N |
| Formula | C40H66O19 |
| HBA | 19 |
| HBD | 12 |
| MW | 850.95 |
| Rotatable Bonds | 10 |
| TPSA | 307.37 |
| LogP | -2.78 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 59 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 850.42 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Caralluma russeliana | Apocynaceae | Plantae | 120809 |
Showing of synonyms
Russelioside D
Pubchem:
162817516
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2CCCC(O2)OC3CCC(OC3)OC(C4)CCC5C4=CCC6C5CCC(C67)CCC7
Level: 3
Mol. Weight: 850.95 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 850.95 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC3CCCOC3
Level: 2
Mol. Weight: 850.95 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 850.95 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 850.95 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 850.95 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 850.95 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 850.95 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.81
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 107.340
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 14896.44
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.850
- Plasma Protein Binding
- 57.93
- 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
- 0.560
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -343.680
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.010
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.730
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Toxic
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -27032033.870
- Rat (Acute)
- 3.440
- Rat (Chronic Oral)
- 4.030
- Fathead Minnow
- 34130.870
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 3036008.330
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 0.920
- Log(P)
- -0.47
- Log S
- -1.67
- Log(Vapor Pressure)
- -99851.85
- Melting Point
- 195.79
- pKa Acid
- -663.16
- pKa Basic
- 7.74
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7690 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7690 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7239 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7239 |