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Quercetin 3-O-xylosyl-(1''' 2'')-glucoside

Family: Plantae - Myrtaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonol Glycoside

Canonical Smiles	OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H]([C@H]([C@@H]1O)O)CO
InChI	InChI=1S/C26H28O16/c27-6-14-17(33)20(36)24(42-25-21(37)18(34)15(7-28)39-25)26(40-14)41-23-19(35)16-12(32)4-9(29)5-13(16)38-22(23)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-21,24-34,36-37H,6-7H2/t14-,15+,17-,18-,20+,21+,24-,25-,26?/m1/s1
InChIKey	GPNPEZQRRZCPJF-LADHHIMPSA-N
Formula	C₂₆H₂₈O₁₆
HBA	16
HBD	10
MW	596.49
Rotatable Bonds	7
TPSA	269.43
LogP	-2.08
Number Rings	5
Number Aromatic Rings	3
Heavy Atom Count	42
Formal Charge	0
Fraction CSP3	0.42
Exact Mass	596.14
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Melaleuca ericifolia	Myrtaceae	Plantae	73757

Showing of synonyms

Hussein S.A, Hashim A.N, et al. (2007). Ericifolin: An eugenol 5-O-galloylglucoside and other phenolics from Melaleuca ericifolia. Phytochemistry,2007, 68(10), 1464-70. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCC1OC2C(OCCC2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5

Level: 3

Mol. Weight: 596.49 g/mol

SMILES: O1CCCC1OC2C(OCCC2)Oc(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 596.49 g/mol

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

Level: 2

Mol. Weight: 596.49 g/mol

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

Level: 1

Mol. Weight: 596.49 g/mol

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

Level: 1

Mol. Weight: 596.49 g/mol

SMILES: O1CCCC1OC2CCCOC2

Level: 1

Mol. Weight: 596.49 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 596.49 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 596.49 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 596.49 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 596.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.43
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.53
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 8.38

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.74
Plasma Protein Binding: 59.73
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: 12.58
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -3.2
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.98
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.94
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: -10540.94
Rat (Acute): 2.35
Rat (Chronic Oral): 4.02
Fathead Minnow: 23.35
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: 512.84
Hydration Free Energy: -2.97
Log(D) at pH=7.4: -0.61
Log(P): -0.25
Log S: -4.45
Log(Vapor Pressure): -12.47
Melting Point: 205.75
pKa Acid: 4.33
pKa Basic: 7.55

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8979
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8905
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8709
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	Q05603	COBT_SALTY	Salmonella typhimurium	3	0.8651
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	4	0.8616
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8518
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8458
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8449
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8432
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.8386
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	3	0.8334
Nodulin-13	P93330	NOD13_MEDTR	Medicago truncatula	3	0.8197
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	4	0.8147
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8145
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7993
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.7892
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.7801
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7773
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7670
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7634
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7627
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7613
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.7496
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7471
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	5	0.7399
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7397
Alpha amylase	B8CZ54	B8CZ54_HALOH	Halothermothrix orenii	3	0.7389
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.7361
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.7251
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7241
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7207
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7162
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7156
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.7067
Beta-hexosaminidase	Q9KU37	NAGZ_VIBCH	Vibrio cholerae serotype O1	3	0.7045
Cyclic GMP-AMP phosphodiesterase SMPDL3A	Q92484	ASM3A_HUMAN	Homo sapiens	2	0.7040
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7022
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.7017

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