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Taxiphyllin

Family: Chenopodiaceae
Kingdom: Plantae
Class: Glycoside

Canonical Smiles	OC[C@H]1O[C@@H](O[C@H](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKey	NVLTYOJHPBMILU-GMDXDWKASA-N
Formula	C₁₄H₁₇NO₇
HBA	8
HBD	5
MW	311.29
Rotatable Bonds	4
TPSA	143.4
LogP	-1.23
Number Rings	2
Number Aromatic Rings	1
Heavy Atom Count	22
Formal Charge	0
Fraction CSP3	0.5
Exact Mass	311.1
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Salsola tetrandra	Chenopodiaceae	Plantae	264975

Showing of synonyms

Oueslati MH, Jannet HB, et al. (2006). Phytochemical constituents from Salsola tetrandra. Journal of Natural Products,2006,69(9),1366-1369. [View] [PubMed]

Pubchem: 107721

Cas: 21401-21-8

Zinc: ZINC000004095731

Kegg Ligand: C01855

Chebi: 16267

Nmrshiftdb2: 60025949

Chembl: CHEMBL469825

Comptox: DTXSID70175673

No compound-protein relationship available.

SMILES: c1ccccc1COC2CCCCO2

Level: 1

Mol. Weight: 192.26 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 86.13 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

Antibacterial

Cytotoxic

Absorption

Caco-2 (logPapp): -5.43
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -5.050
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.24

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.500
Plasma Protein Binding: 60.86
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: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 8.810
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -2.130
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.580
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.130
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: -3.290
Rat (Acute): 2.450
Rat (Chronic Oral): 3.310
Fathead Minnow: 4.030
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 425.440
Hydration Free Energy: -15.350
Log(D) at pH=7.4: -0.810
Log(P): -1.07
Log S: -1.8
Log(Vapor Pressure): -10.63
Melting Point: 161.42
pKa Acid: 5.22
pKa Basic: 4.53

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.9450
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.9450
Dihydrofolate reductase	P00378	DYR_CHICK	Gallus gallus	3	0.9136
Dihydrofolate reductase	P00378	DYR_CHICK	Gallus gallus	3	0.9136
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8725
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8725
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.8351
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.8351
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.7805
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.7805
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7767
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7767
Methylmalonyl-CoA decarboxylase	P52045	SCPB_ECOLI	Escherichia coli	3	0.7660
Methylmalonyl-CoA decarboxylase	P52045	SCPB_ECOLI	Escherichia coli	3	0.7660
Purine nucleoside phosphorylase DeoD-type	Q5EEL8	DEOD_BACCE	Bacillus cereus	3	0.7483
Purine nucleoside phosphorylase DeoD-type	Q5EEL8	DEOD_BACCE	Bacillus cereus	3	0.7483
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7404
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7404
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7385
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7385
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7357
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7357
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7341
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7341
Purine nucleoside phosphorylase DeoD-type	P0ABP8	DEOD_ECOLI	Escherichia coli	3	0.7306
Purine nucleoside phosphorylase DeoD-type	P0ABP8	DEOD_ECOLI	Escherichia coli	3	0.7306
Purine nucleoside phosphorylase DeoD-type	P0ABP9	DEOD_ECO57	Escherichia coli O157:H7	3	0.7289
Purine nucleoside phosphorylase DeoD-type	P0ABP9	DEOD_ECO57	Escherichia coli O157:H7	3	0.7289
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7276
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7276
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7259
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7259
Putative b-glycan phosphorylase	Q21MB1	Q21MB1_SACD2	Saccharophagus degradans	4	0.7150
Putative b-glycan phosphorylase	Q21MB1	Q21MB1_SACD2	Saccharophagus degradans	4	0.7150
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7120
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7120
Adenosine 5'-monophosphoramidase HINT1	P80912	HINT1_RABIT	Oryctolagus cuniculus	3	0.7120
Adenosine 5'-monophosphoramidase HINT1	P80912	HINT1_RABIT	Oryctolagus cuniculus	3	0.7120
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7104
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7104
Purine nucleoside phosphorylase	Q8I3X4	Q8I3X4_PLAF7	Plasmodium falciparum	3	0.7101
Purine nucleoside phosphorylase	Q8I3X4	Q8I3X4_PLAF7	Plasmodium falciparum	3	0.7101
Macrophage metalloelastase	P39900	MMP12_HUMAN	Homo sapiens	3	0.7056
Macrophage metalloelastase	P39900	MMP12_HUMAN	Homo sapiens	3	0.7056
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	O67060	ISPE_AQUAE	Aquifex aeolicus	3	0.7035
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	O67060	ISPE_AQUAE	Aquifex aeolicus	3	0.7035
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7026
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7026
Gag-Pol polyprotein	P04584	POL_HV2RO	Human immunodeficiency virus type 2 subtype A	3	0.7006
Gag-Pol polyprotein	P04584	POL_HV2RO	Human immunodeficiency virus type 2 subtype A	3	0.7006

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