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Myricetin-3-galactoside

Family: Plantae - Sapotaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonoid Glycoside

Canonical Smiles	OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21?/m1/s1
InChIKey	FOHXFLPXBUAOJM-OPAWWROQSA-N
Formula	C₂₁H₂₀O₁₃
HBA	13
HBD	9
MW	480.38
Rotatable Bonds	4
TPSA	230.74
LogP	-0.83
Number Rings	4
Number Aromatic Rings	3
Heavy Atom Count	34
Formal Charge	0
Fraction CSP3	0.29
Exact Mass	480.09
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Pistacia khinjuk	Anacardiaceae	Plantae	434236
2	Argania spinosa	Sapotaceae	Plantae	2945705

Showing of synonyms

Klika KD, Khallouki F, et al. (2015). Carboxy methyl and carboxy analogs argaminolics B and C. Records of Natural Products,2015,9(4),597-602. [View]
Kawashty SA, Mosharrafa SAM, et al. (2000). The flavonoids of four Pistacia species in Egypt. Biochemical Systematics and Ecology,2000,28(9),915-917. [View] [PubMed]

Pubchem: 53809877

No compound-protein relationship available.

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

Level: 2

Mol. Weight: 480.38 g/mol

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

Level: 1

Mol. Weight: 480.38 g/mol

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

Level: 1

Mol. Weight: 480.38 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 480.38 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 480.38 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 480.38 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.23
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -6.2
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 2.67

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.71
Plasma Protein Binding: 69.36
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: 13.46
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Safe
Bioconcentration Factor: -3.03
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.16
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.04
Micronucleos: Toxic
NR-AhR: Toxic
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: -157.87
Rat (Acute): 2.41
Rat (Chronic Oral): 3.99
Fathead Minnow: 3.54
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 689.34
Hydration Free Energy: -4.21
Log(D) at pH=7.4: -0.83
Log(P): 0.18
Log S: -4.15
Log(Vapor Pressure): -12.31
Melting Point: 209.95
pKa Acid: 5.35
pKa Basic: 9.94

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	4	0.8857
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	4	0.8857
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8852
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8852
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8509
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8509
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8421
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8421
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8408
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8408
Tyrosine-protein kinase JAK3	P52333	JAK3_HUMAN	Homo sapiens	3	0.8362
Tyrosine-protein kinase JAK3	P52333	JAK3_HUMAN	Homo sapiens	3	0.8362
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8243
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8243
Nodulin-13	P93330	NOD13_MEDTR	Medicago truncatula	3	0.8112
Nodulin-13	P93330	NOD13_MEDTR	Medicago truncatula	3	0.8112
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8038
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8038
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7998
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7998
Rhodopsin kinase GRK1	P28327	GRK1_BOVIN	Bos taurus	3	0.7958
Rhodopsin kinase GRK1	P28327	GRK1_BOVIN	Bos taurus	3	0.7958
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7907
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7907
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7756
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7756
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7742
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7742
Avidin	P02701	AVID_CHICK	Gallus gallus	3	0.7693
Avidin	P02701	AVID_CHICK	Gallus gallus	3	0.7693
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7681
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7681
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	6	0.7665
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	6	0.7665
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7599
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7599
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7575
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7575
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.7574
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.7574
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7305
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7305
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.7258
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.7258
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.7195
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.7195
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	3	0.7168
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	3	0.7168
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7134
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7134
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	4	0.7109
O-methyltransferase family 2	D5STZ7	D5STZ7_PLAL2	Planctopirus limnophila	4	0.7109
O-methyltransferase family 2	D5STZ7	D5STZ7_PLAL2	Planctopirus limnophila	4	0.7109
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	4	0.7109
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7058
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7058
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.7041
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.7041
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7032
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7032
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7017
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7017
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7003
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7003

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