Zygophyloside N - Compound Card

Zygophyloside N

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Zygophyloside N

Family: Zygophyllaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Ursanolide

Canonical Smiles	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]24[C@H]3[C@@H](C)[C@](C)(CC2)OC4=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
InChI	InChI=1S/C47H76O16/c1-21-29-23-9-10-27-43(5)13-12-28(42(3,4)26(43)11-14-45(27,7)44(23,6)15-17-47(29)18-16-46(21,8)63-41(47)56)60-40-37(34(54)32(52)25(19-48)59-40)62-39-36(31(51)24(49)20-57-39)61-38-35(55)33(53)30(50)22(2)58-38/h21-40,48-55H,9-20H2,1-8H3/t21-,22+,23-,24+,25-,26+,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+,40+,43+,44-,45-,46+,47-/m1/s1
InChIKey	SUSQHPKXERIBBD-KVOIBABQSA-N
Formula	C₄₇H₇₆O₁₆
HBA	16
HBD	8
MW	897.11
Rotatable Bonds	7
TPSA	243.52
LogP	1.9
Number Rings	10
Number Aromatic Rings	0
Heavy Atom Count	63
Formal Charge	0
Fraction CSP3	0.98
Exact Mass	896.51
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Zygophyllum gaetulum	Zygophyllaceae	Plantae	512638

Showing of synonyms

Aquino R, Tortora S, et al. (2001). Saponins from the roots of Zygophyllum gaetulum and their effects on electrically-stimulated guinea-pig ileum. Phytochemistry,2001,56(4),393-8. [View] [PubMed]

Pubchem: 637208

Nmrshiftdb2: 70086186

No compound-protein relationship available.

SMILES: O=C1OC(CC2)CC(C123)C4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OCCC8)C8OC9CCCCO9

Level: 3

Mol. Weight: 642.87 g/mol

SMILES: O=C1OC(CC2)CC(C123)C4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 2

Mol. Weight: 542.76 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3

Level: 2

Mol. Weight: 286.37 g/mol

SMILES: O=C1OC(CC2)CC(C123)C4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 1

Mol. Weight: 442.64 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 186.25 g/mol

SMILES: O=C1OC(CC2)CC(C123)C4C(CC3)C5C(CC4)C6C(CC5)CCCC6

Level: 0

Mol. Weight: 342.52 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 86.13 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.25
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 1039.710
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 136684.24

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.890
Plasma Protein Binding: 100.43
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: 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: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: -0.180
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 27898079.510
Hydration Free Energy: -2.920
Log(D) at pH=7.4: 0.300
Log(P): 3.08
Log S: -3.42
Log(Vapor Pressure): -918518.0
Melting Point: 225.47
pKa Acid: -6612.33
pKa Basic: -17.38

No predicted protein targets found for this compound.