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Asparagus saponin 1

Family: Plantae - Liliaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Steroidal Saponin

Canonical Smiles	OC[C@H]1OC(O[C@H]2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2C[C@H]2C3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1OC1OC[C@H]([C@@H]([C@H]1O)O)O)O)OC1OC[C@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C43H70O16/c1-19-7-12-43(54-16-19)20(2)30-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,30)4)55-40-37(58-39-34(50)32(48)27(46)18-53-39)35(51)36(29(15-44)56-40)57-38-33(49)31(47)26(45)17-52-38/h19-40,44-51H,5-18H2,1-4H3/t19-,20-,21?,22-,23?,24?,25?,26+,27+,28-,29+,30?,31-,32-,33+,34+,35-,36+,37+,38?,39?,40?,41-,42-,43+/m0/s1
InChIKey	DQIDRINFLSLNGN-CYAFNSHGSA-N
Formula	C₄₃H₇₀O₁₆
HBA	16
HBD	8
MW	843.02
Rotatable Bonds	7
TPSA	235.68
LogP	0.54
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	59
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	842.47
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Asparagus stipularis	Liliaceae	Plantae	272864

Showing of synonyms

Galala AA, Zaki AA, et al. (2015). Anti-inflammatory steroidal saponin from Asparagus stipularis roots. Planta Medica,2015,81-PC8. [View]

Pubchem: 162876561

Nmrshiftdb2: 70097975

No compound-protein relationship available.

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC9CCCCO9

Level: 3

Mol. Weight: 843.02 g/mol

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 2

Mol. Weight: 843.02 g/mol

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8

Level: 2

Mol. Weight: 843.02 g/mol

SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3

Level: 2

Mol. Weight: 843.02 g/mol

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 1

Mol. Weight: 843.02 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 843.02 g/mol

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CCCC6

Level: 0

Mol. Weight: 843.02 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 843.02 g/mol

Anti-inflammatory

Antifungal

Absorption

Caco-2 (logPapp): -6.43
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 342.09
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 45493.28

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.84
Plasma Protein Binding: 74.63
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: 0.28
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -1054.03
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1.48
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.94
Micronucleos: Safe
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: -82567855.86
Rat (Acute): 3.5
Rat (Chronic Oral): 4.53
Fathead Minnow: 104231.25
Respiratory Disease: Toxic
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 9283511.67
Hydration Free Energy: -2.92
Log(D) at pH=7.4: 4.6
Log(P): 1.83
Log S: -2.92
Log(Vapor Pressure): -305568.09
Melting Point: 229.67
pKa Acid: -2155.58
pKa Basic: 5.84

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.8176
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.8176
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.7597
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.7597
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7146
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7146
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7075
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7075

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