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(25S)-ruscogenin-1-O-alpha-L-rhamnopyranosyl-(1→2)-beta-D-glucopyranoside
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Steroidal Saponin
| Canonical Smiles | OCC1O[C@@H](O[C@@H]2C[C@H](O)CC3=CCC4C([C@@]23C)CC[C@]2(C4CC3C2[C@H](C)[C@]2(O3)CC[C@@H](CO2)C)C)C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O |
|---|---|
| InChI | InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)50-36-34(32(45)30(43)26(15-40)49-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,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-,39+/m0/s1 |
| InChIKey | GHUUTEXYFBCKSM-DXJARIRHSA-N |
| Formula | C39H62O13 |
| HBA | 13 |
| HBD | 7 |
| MW | 738.91 |
| Rotatable Bonds | 5 |
| TPSA | 196.99 |
| LogP | 1.36 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 738.42 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sansevieria cylindrica | Dracaenaceae | Plantae | 13668 |
Showing of synonyms
(25S)-ruscogenin-1-O-alpha-L-rhamnopyranosyl-(1→2)-beta-D-glucopyranoside
- Raslan M, Melek F, et al. (2017). New cytotoxic dihydrochalcone and steroidal saponins from the aerial parts of Sansevieria cylindrica Bojer ex Hook.. Phytochemistry Letters, 2017, 22, 39-43. [View]
No compound-protein relationship available.
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 738.91 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7
Level: 1
Mol. Weight: 738.91 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 738.91 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 738.91 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 738.91 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -6.43
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 3.36
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1192.74
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.9
- Plasma Protein Binding
- 81.09
- 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
- 0.41
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -28.41
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.29
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.94
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -2165817.35
- Rat (Acute)
- 3.82
- Rat (Chronic Oral)
- 3.6
- Fathead Minnow
- 2740.74
- 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
- 241014.8
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.62
- Log(P)
- 2.64
- Log S
- -2.91
- Log(Vapor Pressure)
- -7825.13
- Melting Point
- 217.15
- pKa Acid
- -20.01
- pKa Basic
- 6.13
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.8021 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7955 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7460 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7274 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7018 |