Zygophyloside H - Compound Card

Zygophyloside H

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Zygophyloside H

Family: Plantae - Zygophyllaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Quinovic Acid Glycoside

Canonical Smiles	OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C(=O)O)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C47H74O18/c1-20-10-15-46(42(59)65-39-36(56)33(53)32(52)25(18-48)62-39)16-17-47(41(57)58)23(29(46)21(20)2)8-9-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,47)7)63-40-37(34(54)30(50)22(3)61-40)64-38-35(55)31(51)24(49)19-60-38/h8,20-22,24-40,48-56H,9-19H2,1-7H3,(H,57,58)/t20-,21+,22-,24+,25-,26+,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38+,39+,40+,44+,45-,46+,47-/m1/s1
InChIKey	IYBWYCXLYDMMAI-LBOMNWANSA-N
Formula	C₄₇H₇₄O₁₈
HBA	17
HBD	10
MW	927.09
Rotatable Bonds	8
TPSA	291.82
LogP	0.73
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	65
Formal Charge	0
Fraction CSP3	0.91
Exact Mass	926.49
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Zygophyllum geslini	Zygophyllaceae	Plantae	66651
2	Zygophyllum dumosum	Zygophyllaceae	Plantae	66651

Showing of synonyms

Pöllmann K, Gagel S, et al. (1997). Triterpenoid Saponins from the roots of zygophyllum Species. Phytochemistry,1997,44(3),485-9. [View] [PubMed]
Smati D, Mitaine‐Offer A, et al. (2007). Ursane-Type Triterpene Saponins from Zygophyllum geslini. Helvetica Chimica Acta, 2007,90(4),712-719. [View]

Pubchem: 102064892

Zinc: ZINC000255220505

Nmrshiftdb2: 70039464

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 927.09 g/mol

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

Level: 2

Mol. Weight: 927.09 g/mol

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

Level: 2

Mol. Weight: 927.09 g/mol

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

Level: 1

Mol. Weight: 927.09 g/mol

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

Level: 1

Mol. Weight: 927.09 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 927.09 g/mol

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

Level: 0

Mol. Weight: 927.09 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 927.09 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.94
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 2022.910
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 265232.75

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.000
Plasma Protein Binding: 94.19
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: 2.290
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 54138608.340
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -13.240
Log(P): 1.52
Log S: -3.03
Log(Vapor Pressure): -1782595.06
Melting Point: 271.1
pKa Acid: -12910.48
pKa Basic: -74.88

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8878
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7428