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(23S,25R)-23-hydroxy-5alpha-spirostane-3beta,6alpha-diyl bis beta-D-glucopyranoside
- Family: Agavaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Steroidal Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@@]4([C@@H]2C[C@H](CC4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@@H]([C@@]2(O3)OC[C@@H](C[C@@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C39H64O15/c1-16-9-27(42)39(49-15-16)17(2)28-24(54-39)12-21-19-11-23(51-36-34(48)32(46)30(44)26(14-41)53-36)22-10-18(5-7-37(22,3)20(19)6-8-38(21,28)4)50-35-33(47)31(45)29(43)25(13-40)52-35/h16-36,40-48H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39+/m1/s1 |
| InChIKey | JLLFUINRPWOBGS-HDVFPQLBSA-N |
| Formula | C39H64O15 |
| HBA | 15 |
| HBD | 9 |
| MW | 772.93 |
| Rotatable Bonds | 6 |
| TPSA | 237.45 |
| LogP | -0.62 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 772.42 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Furcraea tuberosa | Agavaceae | Plantae | 39538 |
Showing of synonyms
(23S,25R)-23-hydroxy-5alpha-spirostane-3beta,6alpha-diyl bis beta-D-glucopyranoside
Pubchem:
162987206
Zinc:
ZINC000255221270
No compound-protein relationship available.
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(C(C5)OC7CCCCO7)CC(CC6)OC8CCCCO8
Level: 2
Mol. Weight: 544.77 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CCCC6)C(C5)OC7CCCCO7
Level: 1
Mol. Weight: 444.66 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 444.66 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 344.54 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 86.13 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.39
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 17.090
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 2985.92
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.810
- Plasma Protein Binding
- 90.48
- 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
- 0.130
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -72.550
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.090
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 8.630
- Micronucleos
- Safe
- 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
- -5418875.500
- Rat (Acute)
- 3.810
- Rat (Chronic Oral)
- 4.330
- Fathead Minnow
- 6845.310
- 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
- 606550.360
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.860
- Log(P)
- 0.35
- Log S
- -3.04
- Log(Vapor Pressure)
- -19824.5
- Melting Point
- 269.6
- pKa Acid
- -93.19
- pKa Basic
- 5.59
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8016 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8016 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7753 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7753 |