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Staudtianoside I
- Family: Plantae - Celastraceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Cardenolide
| Canonical Smiles | O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C(=O)[C@@H](O)C1[C@@]2(O)C[C@H](C2=C[C@@H]3[C@@H](C[C@]12C)O[C@]12OCO[C@@H]2C=CO[C@H]1O3)O)O |
|---|---|
| InChI | InChI=1S/C29H34O12/c1-25-10-18-17(40-24-29(41-18)19(4-6-36-24)38-12-39-29)8-15(25)16(30)9-27(34)22(25)21(32)23(33)26(2)14(3-5-28(26,27)35)13-7-20(31)37-11-13/h4,6-8,14,16-19,21-22,24,30,32,34-35H,3,5,9-12H2,1-2H3/t14-,16-,17-,18-,19-,21+,22?,24+,25+,26+,27+,28-,29+/m1/s1 |
| InChIKey | QPQDMSWEVQYWJR-JKELAMMISA-N |
| Formula | C29H34O12 |
| HBA | 12 |
| HBD | 4 |
| MW | 574.58 |
| Rotatable Bonds | 1 |
| TPSA | 170.44 |
| LogP | -0.27 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.72 |
| Exact Mass | 574.21 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salacia staudtiana | Celastraceae | Plantae | 662028 |
Showing of synonyms
Staudtianoside I
No compound-protein relationship available.
SMILES: C1OC(=O)C=C1C(CC2)C(C(=O)CC34)C2C3CCC(=C5)C4CC(O6)C5OC7OC=CC(C678)OCO8
Level: 1
Mol. Weight: 574.58 g/mol
SMILES: O1COC(C123)C=COC2OC4C(O3)CC5C(=C4)CCC6C7C(CCC7)C(=O)CC56
Level: 0
Mol. Weight: 574.58 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 574.58 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.53
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.81
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 7.22
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.71
- Plasma Protein Binding
- 51.49
- 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
- 1.36
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.05
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.01
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.21
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -14457.52
- Rat (Acute)
- 3.9
- Rat (Chronic Oral)
- 3.09
- Fathead Minnow
- 32.5
- 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
- 339.05
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 0.49
- Log(P)
- -0.82
- Log S
- -2.68
- Log(Vapor Pressure)
- -11.7
- Melting Point
- 236.91
- pKa Acid
- 5.07
- pKa Basic
- 3.86
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7231 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 3 | 0.7140 |