(3beta,20S,22R,25R)26-(beta-D-glucopyranosyloxy)-22-methoxyfurost-5-en-3-yl beta-D-xylopyranosyl-(1→3)-beta-D-glucopyranosyl-(1→4)-[alpha-L-rhamnopyranosyl-(1→2)]-beta-D-glucopyranoside
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Steroidal Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O |
|---|---|
| InChI | InChI=1S/C57H94O27/c1-22(20-74-50-44(70)40(66)37(63)32(17-58)78-50)9-14-57(73-6)23(2)35-31(84-57)16-29-27-8-7-25-15-26(10-12-55(25,4)28(27)11-13-56(29,35)5)77-54-49(41(67)38(64)33(18-59)80-54)83-52-45(71)42(68)47(24(3)76-52)81-53-46(72)48(39(65)34(19-60)79-53)82-51-43(69)36(62)30(61)21-75-51/h7,22-24,26-54,58-72H,8-21H2,1-6H3/t22-,23+,24+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51+,52+,53+,54-,55+,56+,57-/m1/s1 |
| InChIKey | AZQMOHQKOJXCFG-WAEMWYDISA-N |
| Formula | C57H94O27 |
| HBA | 27 |
| HBD | 15 |
| MW | 1211.35 |
| Rotatable Bonds | 18 |
| TPSA | 414.21 |
| LogP | -3.89 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 84 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1210.6 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Balanites aegyptiaca | Zygophyllaceae | Plantae | 886265 |
Showing of synonyms
- Farid H, Haslinger H, et al. (2002). New Steroidal Glycosides from Balanites aegyptiaca. Helvetica, 2002, 85(4),1019-1026. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC(OC8)CCC8OC(OCC9)CC9OC1CCCCO1
Level: 5
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC(OC8)CCC8OC9CCCCO9
Level: 4
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OCCC6)C6OC(OC7)CCC7OC(OCC8)CC8OC9CCCCO9
Level: 4
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCC(OC3)OC4CCCOC4
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5
Level: 0
Mol. Weight: 1211.35 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1211.35 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.61
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 931790616.210
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 121774168327.82
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.700
- Plasma Protein Binding
- 64.28
- 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
- 1.440
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -2832192094.150
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1156.890
- 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
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -221014245332858.906
- Rat (Acute)
- 3.940
- Rat (Chronic Oral)
- 474056.350
- Fathead Minnow
- 278983077860.350
- 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
- 24857975515721.770
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -13818540.530
- Log(P)
- -1609.45
- Log S
- -2.04
- Log(Vapor Pressure)
- -818560385285.47
- Melting Point
- -245417.0
- pKa Acid
- -5964504759.38
- pKa Basic
- -47984253.1
No predicted protein targets found for this compound.