Quinovic beta acid 3beta-O-beta-D-acid quinovopyranosy1 (3→1) beta-D-xylopyranoside - Compound Card

Quinovic beta acid 3beta-O-beta-D-acid quinovopyranosy1 (3→1) beta-D-xylopyranoside

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Quinovic beta acid 3beta-O-beta-D-acid quinovopyranosy1 (3→1) beta-D-xylopyranoside

Family: Plantae - Zygophyllaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Triterpene Glycoside

Canonical Smiles	OC[C@H]1OC(OC(=O)C23CC[C@H]([C@@H](C3C3=CCC4[C@@]([C@@]3(CC2)C(=O)O)(C)CCC2[C@]4(C)CCC(C2(C)C)OC2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C42H66O14/c1-19-10-15-41(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)16-17-42(36(50)51)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24?,25?,26?,27?,28-,29-,30+,31+,32-,33-,34?,35?,39+,40-,41?,42-/m1/s1
InChIKey	AQLCKWUMMOZIEY-RETXTDOISA-N
Formula	C₄₂H₆₆O₁₄
HBA	13
HBD	8
MW	794.98
Rotatable Bonds	6
TPSA	232.9
LogP	2.26
Number Rings	7
Number Aromatic Rings	0
Heavy Atom Count	56
Formal Charge	0
Fraction CSP3	0.9
Exact Mass	794.45
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: 162908898

Nmrshiftdb2: 70052335

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 794.98 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 794.98 g/mol

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

Level: 1

Mol. Weight: 794.98 g/mol

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

Level: 0

Mol. Weight: 794.98 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 794.98 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.87
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 18.69
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 3243.64

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.04
Plasma Protein Binding: 90.39
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: 3.64
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 659299.22
Hydration Free Energy: -2.92
Log(D) at pH=7.4: 2.81
Log(P): 2.49
Log S: -3.69
Log(Vapor Pressure): -21597.02
Melting Point: 273.56
pKa Acid: -113.72
pKa Basic: 5.96

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7433
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7433