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Staudtianoside H
- Family: Plantae - Celastraceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Cardenolide
| Canonical Smiles | O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@]1(O)C(=O)O[C@]32C1[C@@]1(C)C[C@H]2O[C@@]45OCO[C@@H]4C=CO[C@H]5O[C@@H]2[C@@H]([C@]21[C@@H](C3)O2)O)O |
|---|---|
| InChI | InChI=1S/C29H32O13/c1-23-8-14-18(39-22-29(40-14)15(4-6-35-22)37-11-38-29)19(31)28(23)16(41-28)9-25-20(23)27(34,21(32)42-25)24(2)13(3-5-26(24,25)33)12-7-17(30)36-10-12/h4,6-7,13-16,18-20,22,31,33-34H,3,5,8-11H2,1-2H3/t13-,14-,15-,16-,18+,19+,20?,22+,23-,24-,25+,26-,27-,28+,29+/m1/s1 |
| InChIKey | CKIZYEDZVWQFOH-LQRGSLLDSA-N |
| Formula | C29H32O13 |
| HBA | 13 |
| HBD | 3 |
| MW | 588.56 |
| Rotatable Bonds | 1 |
| TPSA | 171.97 |
| LogP | -0.69 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.79 |
| Exact Mass | 588.18 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salacia staudtiana | Celastraceae | Plantae | 662028 |
Showing of synonyms
Staudtianoside H
No compound-protein relationship available.
SMILES: C1OC(=O)C=C1C(CC2)C(C2C34CC(C567)O7)C(C(=O)O4)C3C5CC8C(C6)OC9C1(O8)C(C=CO9)OCO1
Level: 1
Mol. Weight: 588.56 g/mol
SMILES: C123C(O3)CC45C6C(CCC6)C(C(=O)O5)C4C1CC7C(C2)OC8C9(O7)C(C=CO8)OCO9
Level: 0
Mol. Weight: 588.56 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 588.56 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.32
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.83
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 13.56
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.55
- Plasma Protein Binding
- 37.12
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.03
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.59
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.55
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.3
- 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
- -28084.64
- Rat (Acute)
- 5.84
- Rat (Chronic Oral)
- 2.61
- Fathead Minnow
- 50.61
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 599.58
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -0.08
- Log(P)
- -0.74
- Log S
- -3.44
- Log(Vapor Pressure)
- -11.87
- Melting Point
- 199.82
- pKa Acid
- 3.91
- pKa Basic
- 0.98
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 3 | 0.7038 |