Quillaic acid 3-O-beta-xylopyranosyl-(1→3)-[beta-galactopyranosyl-(1→2)]-beta-glucuronopyranoside - Compound Card

Quillaic acid 3-O-beta-xylopyranosyl-(1→3)-[beta-galactopyranosyl-(1→2)]-beta-glucuronopyranoside

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Quillaic acid 3-O-beta-xylopyranosyl-(1→3)-[beta-galactopyranosyl-(1→2)]-beta-glucuronopyranoside

Family: Plantae - Caryophyllaceae
Kingdom: Plantae
Class: Saponin

Canonical Smiles	OC[C@H]1OC(O[C@H]2CC[C@]3(C([C@]2(C)C=O)CC[C@@]2(C3CC=C3[C@@]2(C)C[C@H]([C@@]2(C3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)OC1OC[C@H]([C@@H]([C@H]1O)O)O)OC1OC[C@@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C46H72O18/c1-41(2)13-14-46(40(57)58)22(15-41)21-7-8-27-42(3)11-10-29(43(4,20-48)26(42)9-12-44(27,5)45(21,6)16-28(46)51)62-39-36(64-38-34(56)31(53)24(50)19-60-38)35(32(54)25(17-47)61-39)63-37-33(55)30(52)23(49)18-59-37/h7,20,22-39,47,49-56H,8-19H2,1-6H3,(H,57,58)/t22?,23-,24+,25-,26?,27?,28-,29+,30+,31+,32-,33-,34-,35+,36-,37?,38?,39?,42+,43+,44-,45-,46-/m1/s1
InChIKey	QPGGDIWDZHYYJJ-MKDGMHFBSA-N
Formula	C₄₆H₇₂O₁₈
HBA	17
HBD	10
MW	913.06
Rotatable Bonds	9
TPSA	291.82
LogP	0.13
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	64
Formal Charge	0
Fraction CSP3	0.91
Exact Mass	912.47
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Silene cucubalus	Caryophyllaceae	Plantae	3573

Showing of synonyms

Larhsini M, Marston A, et al. (2003). Triterpenoid saponins from the roots of Silene cucubalus. Fitoterapia,2003,74(3),237-241. [View] [PubMed]

Pubchem: 162817392

No compound-protein relationship available.

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8

Level: 3

Mol. Weight: 913.06 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 913.06 g/mol

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

Level: 2

Mol. Weight: 913.06 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 913.06 g/mol

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

Level: 1

Mol. Weight: 913.06 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 913.06 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 913.06 g/mol

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

Level: 0

Mol. Weight: 913.06 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 913.06 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.22
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1209.46
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 158895.03

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.8
Plasma Protein Binding: 71.49
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: 1.27
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 32431227.41
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -5.49
Log(P): 1.35
Log S: -2.7
Log(Vapor Pressure): -1067797.54
Melting Point: 265.94
pKa Acid: -7707.09
pKa Basic: -29.4

No predicted protein targets found for this compound.