26-O-beta-D-glucopyranosyl]-22alpha-methoxy-(25R)-furostan-3beta,26-diol 3-O-{beta-D-glucopyranosyl-(1→2)-[beta-D-glucopyranoside}
- Family: Plantae - Liliaceae
- Kingdom: Plantae
- Class: Steroid
| Canonical Smiles | OC[C@H]1OC(O[C@H]2CC[C@]3(C(C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(OC)CC[C@H](COC2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H3/t20-,21+,22?,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41?,42?,43?,44+,45+,46-/m1/s1 |
| InChIKey | FDASUPFDHLZNSK-UHKUVBCASA-N |
| Formula | C46H78O19 |
| HBA | 19 |
| HBD | 11 |
| MW | 935.11 |
| Rotatable Bonds | 14 |
| TPSA | 296.37 |
| LogP | -1.13 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 65 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 934.51 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Asparagus africanus | Liliaceae | Plantae | 983933 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 935.11 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 935.11 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 935.11 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 935.11 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 935.11 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 935.11 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 935.11 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 935.11 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.57
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 3918.22
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 512901.12
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.88
- Plasma Protein Binding
- 78.41
- 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
- 0.73
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -11923.37
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.17
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- 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
- -930889237.4
- Rat (Acute)
- 3.71
- Rat (Chronic Oral)
- 4.46
- Fathead Minnow
- 1175055.9
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 104695425.1
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -40.13
- Log(P)
- 0.14
- Log S
- -2.51
- Log(Vapor Pressure)
- -3447393.74
- Melting Point
- 239.75
- pKa Acid
- -25029.85
- pKa Basic
- -175.57