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Argeloside I
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Glycoside
| Canonical Smiles | COC1CC(OC2C(O)CC(OC2C)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@@]54O[C@H]4[C@@H]3[C@](O5)(C)OC4)C)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C |
|---|---|
| InChI | InChI=1S/C48H76O17/c1-22-37(50)42(54-10)38(51)44(59-22)63-41-25(4)58-36(20-32(41)53-9)62-40-24(3)57-35(19-31(40)52-8)61-39-23(2)56-34(18-30(39)49)60-27-13-15-45(5)26(17-27)11-12-29-28(45)14-16-46(6)43-33-21-55-47(43,7)65-48(29,46)64-33/h11,22-25,27-44,49-51H,12-21H2,1-10H3/t22?,23?,24?,25?,27-,28-,29+,30?,31?,32?,33+,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44?,45-,46+,47+,48-/m0/s1 |
| InChIKey | GAOBNFYEJRRWAQ-BNWFOJLJSA-N |
| Formula | C48H76O17 |
| HBA | 17 |
| HBD | 3 |
| MW | 925.12 |
| Rotatable Bonds | 11 |
| TPSA | 189.91 |
| LogP | 3.85 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 65 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 924.51 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Solenostemma argel | Apocynaceae | Plantae | 219273 |
Showing of synonyms
Argeloside I
No compound-protein relationship available.
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC(OC9)CCC9OC1CCCCO1
Level: 4
Mol. Weight: 925.12 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9
Level: 3
Mol. Weight: 925.12 g/mol
SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 925.12 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC8CCCCO8
Level: 2
Mol. Weight: 925.12 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 925.12 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC7CCCCO7
Level: 1
Mol. Weight: 925.12 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 925.12 g/mol
SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCCC6
Level: 0
Mol. Weight: 925.12 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 925.12 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.52
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 6249.720
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 817496.57
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.480
- Plasma Protein Binding
- 70.16
- 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
- 3.960
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -19014.670
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -2.060
- Liver Injury II
- Safe
- 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
- -1483719567.520
- Rat (Acute)
- 4.750
- Rat (Chronic Oral)
- 4.910
- Fathead Minnow
- 1872884.670
- 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
- 166875172.130
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -75.180
- Log(P)
- 4.58
- Log S
- -5.56
- Log(Vapor Pressure)
- -5494991.57
- Melting Point
- 184.86
- pKa Acid
- -39959.0
- pKa Basic
- -298.11
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8419 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8419 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.8398 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.8398 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.8362 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.8362 |
| Gastrotropin | P10289 | FABP6_PIG | Sus scrofa | 4 | 0.7295 |
| Gastrotropin | P10289 | FABP6_PIG | Sus scrofa | 4 | 0.7295 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 4 | 0.7207 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 4 | 0.7207 |