Stavaroside E
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Glycoside
| Canonical Smiles | COC1CC(C)(O[C@H]2CC[C@]3(C(=CC[C@@]4(C3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(O)C)C)O)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C |
|---|---|
| InChI | InChI=1S/C50H76O17/c1-26-38(52)42(60-10)39(53)44(62-26)65-40-27(2)61-37(23-33(40)58-8)64-41-28(3)66-46(6,25-34(41)59-9)67-32-17-18-45(5)31(22-32)16-19-49(56)35(45)24-36(63-43(54)30-14-12-11-13-15-30)47(7)48(55,29(4)51)20-21-50(47,49)57/h11-16,26-29,32-42,44,51-53,55-57H,17-25H2,1-10H3/t26?,27?,28?,29?,32-,33?,34?,35?,36+,37?,38?,39?,40?,41?,42?,44?,45-,46?,47+,48+,49-,50+/m0/s1 |
| InChIKey | VUUQBFRQJDQOPT-NDCSCJKHSA-N |
| Formula | C50H76O17 |
| HBA | 17 |
| HBD | 6 |
| MW | 949.14 |
| Rotatable Bonds | 12 |
| TPSA | 230.75 |
| LogP | 3.45 |
| Number Rings | 8 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 67 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.82 |
| Exact Mass | 948.51 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Stapelia variegata | Apocynaceae | Plantae | 141497 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8
Level: 4
Mol. Weight: 949.14 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 949.14 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 949.14 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC6CCCCO6
Level: 2
Mol. Weight: 949.14 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 949.14 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 949.14 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCCC5
Level: 1
Mol. Weight: 949.14 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 949.14 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 949.14 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 949.14 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 949.14 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 949.14 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.0
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 6440.030
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 842391.59
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.720
- Plasma Protein Binding
- 75.6
- 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
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 4.150
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -19592.530
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.850
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.050
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -1528901453.380
- Rat (Acute)
- 5.270
- Rat (Chronic Oral)
- 5.350
- Fathead Minnow
- 1929919.620
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 171955490.860
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -78.050
- Log(P)
- 4.11
- Log S
- -4.08
- Log(Vapor Pressure)
- -5662303.23
- Melting Point
- 216.57
- pKa Acid
- -41177.98
- pKa Basic
- -311.73
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.8203 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.8203 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7840 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7840 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7325 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7325 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7020 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7020 |