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Myricetrin 2''-O-sulfate

Family: Plantae - Myrtaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Sulfated Flavonoid Rhamnoside

Canonical Smiles	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O)O)c1cc(O)c(c(c1)O)O
InChI	InChI=1S/C21H20O15S/c1-6-14(26)17(29)20(36-37(30,31)32)21(33-6)35-19-16(28)13-9(23)4-8(22)5-12(13)34-18(19)7-2-10(24)15(27)11(25)3-7/h2-6,14,17,20-27,29H,1H3,(H,30,31,32)/t6-,14-,17+,20+,21-/m0/s1
InChIKey	WATOONAFJUKPTG-RPROZLOBSA-N
Formula	C₂₁H₂₀O₁₅S
HBA	14
HBD	8
MW	544.44
Rotatable Bonds	5
TPSA	253.88
LogP	0.02
Number Rings	4
Number Aromatic Rings	3
Heavy Atom Count	37
Formal Charge	0
Fraction CSP3	0.29
Exact Mass	544.05
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Syzygium samarangense	Myrtaceae	Plantae	260143

Showing of synonyms

Samy M.N, Sugimoto S, et al. (2014). Taxiphyllin 6-O-Gallate, Actinidioionoside 6-O-Gallate and Myricetrin 2-O-Sulfate from the Leaves of Syzygium samarangense and Their Biological Activities. Chemical & pharmaceutical bulletin,2014, 62(10), 1013-8. [View] [PubMed]

Pubchem: 102334778

No compound-protein relationship available.

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4

Level: 2

Mol. Weight: 544.44 g/mol

SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3

Level: 1

Mol. Weight: 544.44 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3

Level: 1

Mol. Weight: 544.44 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 544.44 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 544.44 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 544.44 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.55
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.68
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.72

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.0
Plasma Protein Binding: 91.78
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: 8.66
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: -0.67
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.46
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 6.79
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: -428.69
Rat (Acute): 2.15
Rat (Chronic Oral): 3.63
Fathead Minnow: 3.62
Respiratory Disease: Toxic
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 633.28
Hydration Free Energy: -3.3
Log(D) at pH=7.4: 0.54
Log(P): -1.45
Log S: -2.73
Log(Vapor Pressure): -15.07
Melting Point: 213.54
pKa Acid: 5.98
pKa Basic: 4.95

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.9107
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8933
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	4	0.8634
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8566
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8375
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8375
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8341
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8225
Orf1a polyprotein	Q692E5	Q692E5_CVHSA	SARS coronavirus TJF	3	0.8092
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8025
ABC-type polar amino acid transport system, ATPase component	Q8RCC2	Q8RCC2_CALS4	Caldanaerobacter subterraneus subsp. tengcongensis	3	0.8002
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7818
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7716
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7654
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	6	0.7574
UTP-monosaccharide-1-phosphate uridylyltransferase	D3G6S4	D3G6S4_LEIMA	Leishmania major	3	0.7487
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.7467
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	7	0.7439
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.7372
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	6	0.7349
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	4	0.7293
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7167
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	4	0.7141
Beta-hexosaminidase	Q9KU37	NAGZ_VIBCH	Vibrio cholerae serotype O1	3	0.7134
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7114
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	3	0.7114
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7102
Glutathione S-transferase	P46088	GST_NOTSL	Nototodarus sloanii	4	0.7099
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7088
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7065

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