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Staudtianoside G
- Family: Plantae - Celastraceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Cardenolide
| Canonical Smiles | CC1C[C@H]2OCO[C@]32[C@@H](O1)O[C@H]1[C@H](O3)C[C@]2([C@]3([C@H]1O)O[C@@H]3C[C@@]1(C2CC(=O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O)C |
|---|---|
| InChI | InChI=1S/C30H38O12/c1-13-6-19-30(38-12-37-19)24(39-13)40-22-16(41-30)9-25(2)17-8-18(31)26(3)15(14-7-21(32)36-11-14)4-5-28(26,35)27(17,34)10-20-29(25,42-20)23(22)33/h7,13,15-17,19-20,22-24,33-35H,4-6,8-12H2,1-3H3/t13?,15-,16-,17?,19-,20-,22+,23+,24+,25-,26+,27+,28-,29+,30+/m1/s1 |
| InChIKey | UJDJFRUKRBKNKD-RGDUATKNSA-N |
| Formula | C30H38O12 |
| HBA | 12 |
| HBD | 3 |
| MW | 590.62 |
| Rotatable Bonds | 1 |
| TPSA | 162.74 |
| LogP | 0.24 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 590.24 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salacia staudtiana | Celastraceae | Plantae | 662028 |
Showing of synonyms
Staudtianoside G
No compound-protein relationship available.
SMILES: C1OC(=O)C=C1C(CC2)C(C2C3CC(C456)O6)C(=O)CC3C4CC7C(C5)OC8C9(O7)C(CCO8)OCO9
Level: 1
Mol. Weight: 590.62 g/mol
SMILES: C123C(O3)CC4C5C(CCC5)C(=O)CC4C1CC6C(C2)OC7C8(O6)C(CCO7)OCO8
Level: 0
Mol. Weight: 590.62 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 590.62 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.25
- Human Oral Bioavailability 20%
- 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
- 9.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.25
- Plasma Protein Binding
- 49.42
- 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
- 5.45
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.98
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.39
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.18
- 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
- -20075.13
- Rat (Acute)
- 5.63
- Rat (Chronic Oral)
- 2.44
- Fathead Minnow
- 40.32
- 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
- 465.08
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.3
- Log(P)
- -0.34
- Log S
- -3.21
- Log(Vapor Pressure)
- -9.34
- Melting Point
- 226.5
- pKa Acid
- 4.74
- pKa Basic
- 2.0
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8973 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7878 |
| N-alpha-acetyltransferase 50 | Q9GZZ1 | NAA50_HUMAN | Homo sapiens | 3 | 0.7274 |