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Staudtianoside A
- Family: Plantae - Celastraceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Cardenolide
| Canonical Smiles | O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C(=O)CC1[C@@]2(O)C[C@@H]2[C@]3([C@]1(C)C[C@H]1O[C@@]45OCO[C@@H]4C=CO[C@H]5O[C@@H]1[C@@H]3O)O2)O |
|---|---|
| InChI | InChI=1S/C29H34O12/c1-24-9-15-21(39-23-29(40-15)18(4-6-35-23)37-12-38-29)22(32)28(24)19(41-28)10-26(33)16(24)8-17(30)25(2)14(3-5-27(25,26)34)13-7-20(31)36-11-13/h4,6-7,14-16,18-19,21-23,32-34H,3,5,8-12H2,1-2H3/t14-,15-,16?,18-,19-,21+,22+,23+,24-,25+,26+,27-,28+,29+/m1/s1 |
| InChIKey | AEPIULKZGNHQCU-MHASCESESA-N |
| Formula | C29H34O12 |
| HBA | 12 |
| HBD | 3 |
| MW | 574.58 |
| Rotatable Bonds | 1 |
| TPSA | 162.74 |
| LogP | -0.03 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.79 |
| 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 A
No compound-protein relationship available.
SMILES: C1OC(=O)C=C1C(CC2)C(C2C3CC(C456)O6)C(=O)CC3C4CC7C(C5)OC8C9(O7)C(C=CO8)OCO9
Level: 1
Mol. Weight: 574.58 g/mol
SMILES: C123C(O3)CC4C5C(CCC5)C(=O)CC4C1CC6C(C2)OC7C8(O6)C(C=CO7)OCO8
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)
- -5.25
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.74
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 6.59
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.59
- Plasma Protein Binding
- 39.13
- 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
- 5.29
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.13
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.35
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.58
- 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
- -14383.83
- Rat (Acute)
- 5.52
- Rat (Chronic Oral)
- 2.6
- Fathead Minnow
- 32.75
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 346.42
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 0.03
- Log(P)
- -0.82
- Log S
- -2.9
- Log(Vapor Pressure)
- -10.92
- Melting Point
- 219.87
- pKa Acid
- 4.37
- pKa Basic
- 2.79
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8742 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7746 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7304 |