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3-O-[alpha-L-arabinopyranosyl-(1→2)-beta-D-quinovopyranosyl]-quinovic acid
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Quinovic Acid Glycoside
| Canonical Smiles | OC1C(C)OC(C(C1O)OC1OCC(C(C1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C(=O)O)C)C |
|---|---|
| InChI | InChI=1S/C41H64O13/c1-19-10-15-40(35(47)48)16-17-41(36(49)50)22(27(40)20(19)2)8-9-25-38(6)13-12-26(37(4,5)24(38)11-14-39(25,41)7)53-34-32(30(45)28(43)21(3)52-34)54-33-31(46)29(44)23(42)18-51-33/h8,19-21,23-34,42-46H,9-18H2,1-7H3,(H,47,48)(H,49,50)/t19-,20+,21?,23?,24+,25-,26+,27+,28?,29?,30?,31?,32?,33?,34?,38+,39-,40+,41-/m1/s1 |
| InChIKey | CRTSEEJTRISWNE-CQDQOUBXSA-N |
| Formula | C41H64O13 |
| HBA | 11 |
| HBD | 7 |
| MW | 764.95 |
| Rotatable Bonds | 6 |
| TPSA | 212.67 |
| LogP | 3.47 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 764.43 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Zygophyllum coccineum | Zygophyllaceae | Plantae | 90540 |
Showing of synonyms
3-O-[alpha-L-arabinopyranosyl-(1→2)-beta-D-quinovopyranosyl]-quinovic acid
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 764.95 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 764.95 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 764.95 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 764.95 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 764.95 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.92
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 3.36
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1277.39
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.09
- Plasma Protein Binding
- 83.51
- 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
- 3.8
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -33.08
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.02
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.76
- 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
- -2318646.34
- Rat (Acute)
- 2.52
- Rat (Chronic Oral)
- 3.38
- Fathead Minnow
- 2931.31
- 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
- 257071.7
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 0.91
- Log(P)
- 3.55
- Log S
- -3.23
- Log(Vapor Pressure)
- -8391.76
- Melting Point
- 270.98
- pKa Acid
- -34.46
- pKa Basic
- 7.88
No predicted protein targets found for this compound.