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Quinovic acid 27-O-beta-D-glucopyranosyl(2→1)beta-D-glucopyranosyl ester
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | OC[C@H]1OC(OC(=O)[C@@]23CCC4(C(C2=CCC2[C@@]3(C)CCC3[C@]2(C)CCC(C3(C)C)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H66O15/c1-19-9-14-41(36(51)52)15-16-42(21(27(41)20(19)2)7-8-25-39(5)12-11-26(45)38(3,4)24(39)10-13-40(25,42)6)37(53)57-35-33(31(49)29(47)23(18-44)55-35)56-34-32(50)30(48)28(46)22(17-43)54-34/h7,19-20,22-35,43-50H,8-18H2,1-6H3,(H,51,52)/t19-,20+,22-,23-,24?,25?,26?,27?,28-,29-,30+,31+,32-,33-,34?,35?,39+,40-,41?,42-/m1/s1 |
| InChIKey | AIFQZAUZFUPYDG-TWSQEFOFSA-N |
| Formula | C42H66O15 |
| HBA | 14 |
| HBD | 9 |
| MW | 810.98 |
| Rotatable Bonds | 7 |
| TPSA | 253.13 |
| LogP | 1.24 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 57 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 810.44 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Zygophyllum album | Zygophyllaceae | Plantae | 90538 |
Showing of synonyms
Quinovic acid 27-O-beta-D-glucopyranosyl(2→1)beta-D-glucopyranosyl ester
No compound-protein relationship available.
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(C5C(CC4)CCCC5)=CCC6C3CCC7C6CCCC7
Level: 2
Mol. Weight: 810.98 g/mol
SMILES: O1CCCCC1OC(=O)C23C(C4C(CC3)CCCC4)=CCC5C2CCC6C5CCCC6
Level: 1
Mol. Weight: 810.98 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 810.98 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 810.98 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 810.98 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.12
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 35.88
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 5500.84
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.91
- Plasma Protein Binding
- 74.04
- 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
- 2.44
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -131.6
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.08
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.7
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -9982377.53
- Rat (Acute)
- 3.24
- Rat (Chronic Oral)
- 4.25
- Fathead Minnow
- 12606.88
- 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
- 1118995.28
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.8
- Log(P)
- 2.77
- Log S
- -3.48
- Log(Vapor Pressure)
- -36725.96
- Melting Point
- 241.1
- pKa Acid
- -221.76
- pKa Basic
- 6.31
No predicted protein targets found for this compound.