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14-decarboxyquinovic acid-3beta-O-beta-D-quinovopyranosyl (1→4)-quinovopyranoside
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | C[C@H]1OC(OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@H]2CCC2(C3[C@@H](C)[C@H](C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1OC1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C41H66O11/c1-19-11-17-41(37(47)48)18-12-24-23(28(41)20(19)2)9-10-26-39(24,7)15-13-25-38(5,6)27(14-16-40(25,26)8)51-35-33(46)31(44)34(22(4)50-35)52-36-32(45)30(43)29(42)21(3)49-36/h9,19-22,24-36,42-46H,10-18H2,1-8H3,(H,47,48)/t19-,20+,21-,22-,24-,25?,26?,27?,28?,29-,30+,31-,32-,33-,34-,35?,36?,39+,40+,41?/m1/s1 |
| InChIKey | MALXHMZMDNQTEH-JQPAHKDCSA-N |
| Formula | C41H66O11 |
| HBA | 10 |
| HBD | 6 |
| MW | 734.97 |
| Rotatable Bonds | 5 |
| TPSA | 175.37 |
| LogP | 4.4 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 734.46 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Zygophyllum album | Zygophyllaceae | Plantae | 90538 |
Showing of synonyms
14-decarboxyquinovic acid-3beta-O-beta-D-quinovopyranosyl (1→4)-quinovopyranoside
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 734.97 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 734.97 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 734.97 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 734.97 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 734.97 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.82
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -1.53
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 547.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.06
- Plasma Protein Binding
- 99.34
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.59
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -11.16
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.27
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.2
- 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
- -994567.91
- Rat (Acute)
- 2.93
- Rat (Chronic Oral)
- 3.63
- Fathead Minnow
- 1262.97
- 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
- 109036.42
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.88
- Log(P)
- 5.33
- Log S
- -4.23
- Log(Vapor Pressure)
- -3508.1
- Melting Point
- 239.15
- pKa Acid
- -2.33
- pKa Basic
- 7.32