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Russelioside H
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Acylated Pregnane Glycoside
| Canonical Smiles | COC1C[C@H](O[C@H]2CC[C@]3(C(=CCC4[C@@H]3C[C@@H](CC(=O)/C(=C/C)/C)[C@]3([C@]4(O)CC[C@@H]3[C@H](OC(=O)C)C)C)C2)C)OC([C@H]1O[C@H]1CC(OC)[C@@H](C(O1)C)O[C@H]1OC(C)[C@H](C([C@@H]1O)OC)O[C@H]1OC(CO)[C@H](C([C@@H]1O)O)O)C |
|---|---|
| InChI | InChI=1S/C56H90O20/c1-13-26(2)38(59)22-33-21-37-36(56(64)19-17-35(55(33,56)9)27(3)68-31(7)58)15-14-32-20-34(16-18-54(32,37)8)72-42-23-39(65-10)48(28(4)69-42)74-43-24-40(66-11)49(29(5)70-43)75-53-47(63)51(67-12)50(30(6)71-53)76-52-46(62)45(61)44(60)41(25-57)73-52/h13-14,27-30,33-37,39-53,57,60-64H,15-25H2,1-12H3/b26-13+/t27-,28?,29?,30?,33+,34+,35-,36?,37+,39?,40?,41?,42+,43+,44-,45?,46+,47+,48-,49-,50-,51?,52-,53-,54+,55-,56+/m1/s1 |
| InChIKey | YAGTWFCEHQCWJL-WSLNDBLHSA-N |
| Formula | C56H90O20 |
| HBA | 20 |
| HBD | 6 |
| MW | 1083.32 |
| Rotatable Bonds | 17 |
| TPSA | 266.28 |
| LogP | 3.54 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 76 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 1082.6 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Caralluma russeliana | Apocynaceae | Plantae | 120809 |
Showing of synonyms
Russelioside H
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8
Level: 4
Mol. Weight: 1083.32 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 1083.32 g/mol
SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1083.32 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 1083.32 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1083.32 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 1083.32 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1083.32 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 1083.32 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1083.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.86
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 510823.210
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 66759420.43
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.710
- Plasma Protein Binding
- 92.55
- 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
- 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
- 4.190
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1552671.500
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.890
- Liver Injury II
- Safe
- 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
- -121165126424.210
- Rat (Acute)
- 4.460
- Rat (Chronic Oral)
- 261.640
- Fathead Minnow
- 152945171.350
- 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
- 13627714901.010
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -7558.450
- Log(P)
- 3.52
- Log S
- -4.04
- Log(Vapor Pressure)
- -448753625.64
- Melting Point
- 164.02
- pKa Acid
- -3269784.56
- pKa Basic
- -26288.7
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7708 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7708 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 3 | 0.7341 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 3 | 0.7341 |