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3beta-(2-O-sulfo-alpha-L-arabinopyranosyl)-27-dihydroxyurs-12-en-28-oic acid-28-O-beta-D-glucopyranoside
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | OC[C@@H]1O[C@H](OC(=O)[C@@]23CC[C@H]([C@@H](C3C3=CCC4[C@@]([C@@]3(CC2)CO)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C41H66O16S/c1-20-9-14-40(36(49)56-34-32(48)31(47)30(46)24(17-42)54-34)15-16-41(19-43)22(28(40)21(20)2)7-8-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,41)6)55-35-33(57-58(50,51)52)29(45)23(44)18-53-35/h7,20-21,23-35,42-48H,8-19H2,1-6H3,(H,50,51,52)/t20-,21+,23+,24+,25?,26?,27+,28?,29+,30+,31-,32+,33-,34-,35+,38+,39-,40+,41+/m1/s1 |
| InChIKey | HKDIWBSHMZCLAA-PRVSPDTPSA-N |
| Formula | C41H66O16S |
| HBA | 15 |
| HBD | 8 |
| MW | 847.03 |
| Rotatable Bonds | 8 |
| TPSA | 259.2 |
| LogP | 1.61 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 58 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 846.41 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Fagonia arabica | Zygophyllaceae | Plantae | 291457 |
Showing of synonyms
3beta-(2-O-sulfo-alpha-L-arabinopyranosyl)-27-dihydroxyurs-12-en-28-oic acid-28-O-beta-D-glucopyranoside
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 847.03 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 847.03 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 847.03 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 847.03 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 847.03 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.22
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 49.340
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 7298.63
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.980
- Plasma Protein Binding
- 96.19
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 3.310
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -174.880
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.220
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.840
- 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
- -13251587.700
- Rat (Acute)
- 2.180
- Rat (Chronic Oral)
- 4.560
- Fathead Minnow
- 16732.560
- 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
- 1486872.730
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.600
- Log(P)
- 0.16
- Log S
- -2.47
- Log(Vapor Pressure)
- -48852.21
- Melting Point
- 269.23
- pKa Acid
- -305.95
- pKa Basic
- 6.16