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Stemmoside A
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Ester Glycoside
| Canonical Smiles | OCC1O[C@@](O)(O[C@H]2C[C@@H]([C@@]3([C@@]2(O)C2CCC4=CC(=O)CC[C@@]4(C2CC3)C)C)C(=O)C)[C@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C27H40O10/c1-13(29)18-11-20(37-27(35)23(33)22(32)21(31)19(12-28)36-27)26(34)17-5-4-14-10-15(30)6-8-24(14,2)16(17)7-9-25(18,26)3/h10,16-23,28,31-35H,4-9,11-12H2,1-3H3/t16?,17?,18-,19?,20+,21-,22?,23+,24+,25-,26-,27-/m1/s1 |
| InChIKey | NKFSYIXIONAVQO-XZXNEYSLSA-N |
| Formula | C27H40O10 |
| HBA | 10 |
| HBD | 6 |
| MW | 524.61 |
| Rotatable Bonds | 4 |
| TPSA | 173.98 |
| LogP | -0.05 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.85 |
| Exact Mass | 524.26 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Solenostemma argel | Apocynaceae | Plantae | 219273 |
Showing of synonyms
Stemmoside A
No compound-protein relationship available.
SMILES: O1CCCCC1OC2CCC(C23)CCC4C3CCC=5C4CCC(=O)C5
Level: 1
Mol. Weight: 524.61 g/mol
SMILES: C1CCC(C12)CCC3C2CCC=4C3CCC(=O)C4
Level: 0
Mol. Weight: 524.61 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 524.61 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.31
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.33
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 0.81
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.74
- Plasma Protein Binding
- 77.6
- 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
- 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
- 0.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.84
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.54
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.31
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -702.93
- Rat (Acute)
- 3.39
- Rat (Chronic Oral)
- 3.39
- Fathead Minnow
- 3.47
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 497.2
- Hydration Free Energy
- -3.0
- Log(D) at pH=7.4
- 0.78
- Log(P)
- -0.62
- Log S
- -2.11
- Log(Vapor Pressure)
- -13.93
- Melting Point
- 200.42
- pKa Acid
- 3.71
- pKa Basic
- 7.2
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8969 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8969 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8406 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8406 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 3 | 0.7918 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 3 | 0.7918 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 3 | 0.7647 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 3 | 0.7647 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7519 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7519 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.7498 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.7498 |