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Rauvocerebroside
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Lipid
- Subclass: Glycocerebroside
| Canonical Smiles | CCCCCCCC/C=C\C/C=C(/[C@H]([C@@H](NC(=O)[C@@H](CCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\OC |
|---|---|
| InChI | InChI=1S/C39H71NO15/c1-4-6-8-10-12-13-14-15-17-19-21-27(51-3)36(55-39-35(49)33(47)31(45)29(23-42)54-39)25(40-37(50)26(43)20-18-16-11-9-7-5-2)24-52-38-34(48)32(46)30(44)28(22-41)53-38/h15,17,21,25-26,28-36,38-39,41-49H,4-14,16,18-20,22-24H2,1-3H3,(H,40,50)/b17-15-,27-21-/t25-,26+,28+,29+,30+,31+,32-,33-,34+,35+,36-,38+,39-/m0/s1 |
| InChIKey | FSPAHHMKNYDDKJ-KRYMGODDSA-N |
| Formula | C39H71NO15 |
| HBA | 15 |
| HBD | 10 |
| MW | 793.99 |
| Rotatable Bonds | 28 |
| TPSA | 257.32 |
| LogP | 0.81 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 793.48 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Rauvolfia macrophylla | Apocynaceae | Plantae | 4059 |
Showing of synonyms
Rauvocerebroside
- Kaoke MD, Sema DK, et al. (2020). A new cytotoxic glycocerebroside from Rauvolfia macrophylla Stapf. Natural products chemistry & research,2020, 8, 1-5. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OCCCOC2CCCCO2
Level: 1
Mol. Weight: 793.99 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 793.99 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.3
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 4.92
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1427.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.86
- Plasma Protein Binding
- 82.05
- 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
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.05
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -33.78
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.78
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.06
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -2589844.05
- Rat (Acute)
- 2.58
- Rat (Chronic Oral)
- 4.59
- Fathead Minnow
- 3277.59
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 287150.15
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.32
- Log(P)
- 3.98
- Log S
- -3.06
- Log(Vapor Pressure)
- -9348.36
- Melting Point
- 100.66
- pKa Acid
- -28.63
- pKa Basic
- 5.67
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Small heat shock protein StHsp14.0 | Q970D9 | Q970D9_SULTO | Sulfurisphaera tokodaii | 3 | 0.7025 |