3beta-O-beta-D-quinovopyranosyl quinovic acid (28→1)beta-D-glycopyranosyl ester - Compound Card

3beta-O-beta-D-quinovopyranosyl quinovic acid (28→1)beta-D-glycopyranosyl ester

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3beta-O-beta-D-quinovopyranosyl quinovic acid (28→1)beta-D-glycopyranosyl ester

Structure
Zoomed Structure
  • Family: Plantae - Zygophyllaceae
  • Kingdom: Plantae
  • Class: Saponin
Canonical Smiles O[C@H]1C(O[C@@H]([C@H]([C@@H]1OC1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@]1(CCC1(C2[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)53-34-31(46)32(28(43)21(3)52-34)54-33-30(45)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 BVSGHFUJMZEKGT-APZACVBRSA-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 album Zygophyllaceae Plantae 90538

Showing of synonyms

  • Hassanean HA, Desoky EK, et al. (1993). Quinovic acid glycosides from Zygophyllum album. Phytochemistry,1993,33(3),663-666. [View]
Pubchem: 162845618
Nmrshiftdb2: 70052333

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 764.95 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 764.95 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 764.95 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 764.95 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 764.95 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.01
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
3.53
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
1276.73

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.99
Plasma Protein Binding
82.97
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
3.1
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-32.33
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
5.15
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
-2318063.57
Rat (Acute)
2.57
Rat (Chronic Oral)
3.96
Fathead Minnow
2930.74
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
257291.74
Hydration Free Energy
-2.92
Log(D) at pH=7.4
0.91
Log(P)
3.85
Log S
-3.83
Log(Vapor Pressure)
-8387.31
Melting Point
274.15
pKa Acid
-32.95
pKa Basic
7.59

No predicted protein targets found for this compound.

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