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Alliospiroside A
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
- Class: Saponin
| Canonical Smiles | O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@@H](CO2)C)C)C1)C |
|---|---|
| InChI | InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17-,18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1 |
| InChIKey | SKHJNNFXCKTDBG-AVASPMLUSA-N |
| Formula | C38H60O12 |
| HBA | 12 |
| HBD | 6 |
| MW | 708.89 |
| Rotatable Bonds | 4 |
| TPSA | 176.76 |
| LogP | 2.0 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 50 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 708.41 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sansevieria cylindrica | Dracaenaceae | Plantae | 13668 |
Showing of synonyms
Alliospiroside A
- Said A, Aboutabl EA, et al. (2015). Steroidal saponins and homoisoflavanone from the aerial parts of Sansevieria cylindrica Bojer ex Hook.. Phytochemistry Letters,2015,12,113-118. [View]
Pubchem:
101641343
Zinc:
ZINC000253634399
No compound-protein relationship available.
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 708.89 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7
Level: 1
Mol. Weight: 708.89 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 708.89 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 708.89 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 708.89 g/mol
Antioxidant
Absorption
- Caco-2 (logPapp)
- -6.0
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -1.9
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 479.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.78
- Plasma Protein Binding
- 91.92
- 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
- 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
- 1.09
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -9.09
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.32
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.43
- 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
- -871292.17
- Rat (Acute)
- 3.87
- Rat (Chronic Oral)
- 3.68
- Fathead Minnow
- 1106.93
- 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
- 95683.24
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.0
- Log(P)
- 3.43
- Log S
- -3.55
- Log(Vapor Pressure)
- -3039.34
- Melting Point
- 228.29
- pKa Acid
- 1.77
- pKa Basic
- 4.84
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7729 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7729 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7362 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7362 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7027 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7027 |