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3-O-[beta-D-2-O-sulphonylquinovopyranosyl]-quinovic acid
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Quinovic Acid Glycoside
| Canonical Smiles | CC1OC(O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O)C)C)C(C(C1O)O)OS(=O)(=O)O |
|---|---|
| InChI | InChI=1S/C36H56O12S/c1-18-10-15-35(30(39)40)16-17-36(31(41)42)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)47-29-28(48-49(43,44)45)27(38)26(37)20(3)46-29/h8,18-20,22-29,37-38H,9-17H2,1-7H3,(H,39,40)(H,41,42)(H,43,44,45)/t18-,19+,20?,22+,23-,24+,25+,26?,27?,28?,29?,33+,34-,35+,36-/m1/s1 |
| InChIKey | WSMJRNOZKLNLOR-QZISOCEWSA-N |
| Formula | C36H56O12S |
| HBA | 9 |
| HBD | 5 |
| MW | 712.9 |
| Rotatable Bonds | 6 |
| TPSA | 197.12 |
| LogP | 4.83 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 712.35 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Zygophyllum coccineum | Zygophyllaceae | Plantae | 90540 |
Showing of synonyms
3-O-[beta-D-2-O-sulphonylquinovopyranosyl]-quinovic acid
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 712.9 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 712.9 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 712.9 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.96
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.6
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 72.16
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.71
- Plasma Protein Binding
- 83.66
- 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
- 1.19
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.11
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.23
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.04
- 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
- Toxic
- T. Pyriformis
- -131821.14
- Rat (Acute)
- 2.31
- Rat (Chronic Oral)
- 2.78
- Fathead Minnow
- 176.15
- 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
- 9843.35
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 0.66
- Log(P)
- 2.7
- Log S
- -2.7
- Log(Vapor Pressure)
- -348.85
- Melting Point
- 296.7
- pKa Acid
- 3.97
- pKa Basic
- 6.57
No predicted protein targets found for this compound.