Zygophyloside L - Compound Card

Zygophyloside L

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Zygophyloside L

Family: Plantae - Zygophyllaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Bisdesmosidic Triterpene Saponin

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@@]2([C@H]3[C@@H](C)C(=CC2)C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)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/C53H86O21/c1-22-11-16-53(48(66)74-45-41(65)38(62)35(59)27(19-54)69-45)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(39(63)36(60)28(20-55)70-47)73-46-42(34(58)26(56)21-67-46)72-44-40(64)37(61)33(57)24(3)68-44/h11,23-47,54-65H,9-10,12-21H2,1-8H3/t23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51+,52+,53-/m0/s1
InChIKey	ICTLJGLVMOPKOI-TYJPXZRRSA-N
Formula	C₅₃H₈₆O₂₁
HBA	21
HBD	12
MW	1059.25
Rotatable Bonds	10
TPSA	333.67
LogP	-0.51
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	74
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	1058.57
Number of Lipinski Rule Violations	3

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

Showing of synonyms

Safir O, Fkih-Tetouani S, et al. (1998). Saponins from Zygophyllum gaetulum. J Nat Prod,1998,61(1),130-4. [View] [PubMed]

Pubchem: 21600048

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CC=CC2)C4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1059.25 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CC=CC2)C4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1059.25 g/mol

SMILES: C1C=CCC(CC2)C1C3CCC(C4C23)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1059.25 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CC=CC2)C4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1059.25 g/mol

SMILES: C1C=CCC(CC2)C1C3CCC(C4C23)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 1059.25 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1059.25 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CC=CC2)C4C(CC3)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1059.25 g/mol

SMILES: C1C=CCC(CC2)C1C3CCC(C4C23)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1059.25 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1059.25 g/mol

SMILES: C1C=CCC(CC2)C1C3CCC(C4C23)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1059.25 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1059.25 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.28
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 168052.890
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 21963434.64

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.700
Plasma Protein Binding: 83.45
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: Inhibitor

Excretion

Clearance: 1.530
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 4483429996.350
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -2477.320
Log(P): 1.68
Log S: -3.12
Log(Vapor Pressure): -147636913.9
Melting Point: 275.13
pKa Acid: -1075673.15
pKa Basic: -8636.45

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	0.7414