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Staudtianoside E
- Family: Plantae - Celastraceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Cardenolide
| Canonical Smiles | O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=C[C@@H]3[C@@H](C[C@]12C)O[C@@]12OCO[C@@H]1CCO[C@H]2O3)O)O |
|---|---|
| InChI | InChI=1S/C29H38O9/c1-26-12-22-21(37-25-29(38-22)23(5-8-33-25)35-14-36-29)11-19(26)20(30)10-18-17(26)3-6-27(2)16(4-7-28(18,27)32)15-9-24(31)34-13-15/h9,11,16-18,20-23,25,30,32H,3-8,10,12-14H2,1-2H3/t16-,17+,18-,20+,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1 |
| InChIKey | SPDDFDQVGCCFGK-HNXLDZIJSA-N |
| Formula | C29H38O9 |
| HBA | 9 |
| HBD | 2 |
| MW | 530.61 |
| Rotatable Bonds | 1 |
| TPSA | 112.91 |
| LogP | 2.34 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 530.25 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salacia staudtiana | Celastraceae | Plantae | 662028 |
Showing of synonyms
Staudtianoside E
No compound-protein relationship available.
SMILES: C1OC(=O)C=C1C(CC2)C(CCC34)C2C3CCC(=C5)C4CC(O6)C5OC7OCCC(C678)OCO8
Level: 1
Mol. Weight: 530.61 g/mol
SMILES: O1COC(C123)CCOC2OC4C(O3)CC5C(=C4)CCC6C7C(CCC7)CCC56
Level: 0
Mol. Weight: 530.61 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 530.61 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.24
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.86
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1.31
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.69
- Plasma Protein Binding
- 58.26
- 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
- 6.73
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.83
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -2.8
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.54
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -4678.45
- Rat (Acute)
- 4.33
- Rat (Chronic Oral)
- 1.84
- Fathead Minnow
- 14.41
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 380.4
- Hydration Free Energy
- -2.95
- Log(D) at pH=7.4
- 2.75
- Log(P)
- 1.08
- Log S
- -4.52
- Log(Vapor Pressure)
- -9.14
- Melting Point
- 240.19
- pKa Acid
- 7.76
- pKa Basic
- 4.44
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7052 |