ANPDB

Select a section from the left sidebar

Zygophyloside I

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

Canonical Smiles	OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CCC3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)C(=CC2)C)C(=O)OC2OC(CO)C(C(C2OS(=O)(=O)O)O)O)C)C)C(C(C1O)O)OC1OCC(C(C1OC1OC(C)C(C(C1O)O)O)O)O
InChI	InChI=1S/C53H86O24S/c1-22-11-16-53(48(65)76-47-43(77-78(66,67)68)39(63)36(60)28(20-55)72-47)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)73-46-42(38(62)35(59)27(19-54)71-46)75-45-41(34(58)26(56)21-69-45)74-44-40(64)37(61)33(57)24(3)70-44/h11,23-47,54-64H,9-10,12-21H2,1-8H3,(H,66,67,68)/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	KBJKDYVUBLAQTP-NTYNSZEXSA-N
Formula	C₅₃H₈₆O₂₄S
HBA	23
HBD	12
MW	1139.31
Rotatable Bonds	12
TPSA	377.04
LogP	-0.69
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	78
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	1138.52
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Zygophyllum decumbens	Zygophyllaceae	Plantae	90542
2	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]
Pöllmann K, Schaller K, et al. (1998). Triterpenoid saponins from zygophyllum decumbens. Phytochemistry,1998,48(5),875-878. [View]

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: 1139.31 g/mol

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

Level: 3

Mol. Weight: 1139.31 g/mol

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

Level: 3

Mol. Weight: 1139.31 g/mol

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

Level: 2

Mol. Weight: 1139.31 g/mol

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

Level: 2

Mol. Weight: 1139.31 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1139.31 g/mol

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

Level: 1

Mol. Weight: 1139.31 g/mol

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

Level: 1

Mol. Weight: 1139.31 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1139.31 g/mol

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

Level: 0

Mol. Weight: 1139.31 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1139.31 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.11
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 827936.74
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 108202552.74

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.98
Plasma Protein Binding: 45.17
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: 1.68
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -2516543.16
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -2.25
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.05
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -196382443568.55
Rat (Acute): 2.47
Rat (Chronic Oral): 422.48
Fathead Minnow: 247891012.08
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 22087572600.02
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -12264.42
Log(P): -1.93
Log S: -1.81
Log(Vapor Pressure): -727332660.71
Melting Point: 240.08
pKa Acid: -5299675.44
pKa Basic: -42617.3

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.7745
Alpha amylase	B8CZ54	B8CZ54_HALOH	Halothermothrix orenii	3	0.7632
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7111
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.7028

Download SDF