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Myricetin-O-pentoside

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

Canonical Smiles	OCC1OC(C(C1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O
InChI	InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2
InChIKey	OXJKSVCEIOYZQL-UHFFFAOYSA-N
Formula	C₂₀H₁₈O₁₂
HBA	12
HBD	8
MW	450.35
Rotatable Bonds	4
TPSA	210.51
LogP	-0.19
Number Rings	4
Number Aromatic Rings	3
Heavy Atom Count	32
Formal Charge	0
Fraction CSP3	0.25
Exact Mass	450.08
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Argania spinosa	Sapotaceae	Plantae	2945705

Showing of synonyms

Mercolini L, Protti M, et al. (2016). Analytical profiling of bioactive phenolic compounds in argan (Argania spinosa) leaves by combined microextraction by packed sorbent (MEPS) and LC-DAD-MS/MS. Phytochemical analysis : PCA,2016, 27(1), 41-9. [View] [PubMed]

Pubchem: 14524429

Cas: 1198767-93-9

Nmrshiftdb2: 70129975

No compound-protein relationship available.

SMILES: O1CCCC1Oc(c2=O)c(-c3ccccc3)oc(c24)cccc4

Level: 2

Mol. Weight: 450.35 g/mol

SMILES: O1CCCC1Oc(c2=O)coc(c23)cccc3

Level: 1

Mol. Weight: 450.35 g/mol

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

Level: 1

Mol. Weight: 450.35 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 450.35 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 450.35 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 450.35 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.31
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -6.0
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1.86

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.77
Plasma Protein Binding: 45.18
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: 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: 14.02
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: -1.96
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.13
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.05
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: -69.31
Rat (Acute): 2.48
Rat (Chronic Oral): 3.84
Fathead Minnow: 3.72
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: 641.49
Hydration Free Energy: -6.03
Log(D) at pH=7.4: -0.21
Log(P): 0.69
Log S: -4.05
Log(Vapor Pressure): -10.48
Melting Point: 215.55
pKa Acid: 6.02
pKa Basic: 8.25

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.9128
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	4	0.8840
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8784
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8704
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8682
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8665
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8634
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8631
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8630
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	4	0.8495
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8445
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8430
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.8421
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8256
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.8217
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8197
Carbonyl reductase [NADPH] 1	P16152	CBR1_HUMAN	Homo sapiens	3	0.8029
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8029
Rhodopsin kinase GRK1	P28327	GRK1_BOVIN	Bos taurus	3	0.8007
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.7978
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	6	0.7911
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	5	0.7909
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	3	0.7842
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.7815
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7790
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	O02697	PK3CG_PIG	Sus scrofa	6	0.7767
Tyrosine-protein kinase JAK3	P52333	JAK3_HUMAN	Homo sapiens	3	0.7759
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7730
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.7695
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.7690
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7675
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7674
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7605
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7559
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.7524
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.7463
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	2	0.7459
Flavin-dependent monooxygenase	Q93L51	TETX_BACT4	Bacteroides thetaiotaomicron	3	0.7423
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7422
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7420
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.7405
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7390
DNA gyrase subunit A	P0AES5	GYRA_SHIFL	Shigella flexneri	3	0.7372
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.7350
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7336
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta	P78356	PI42B_HUMAN	Homo sapiens	4	0.7319
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	3	0.7222
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.7216
Serine/threonine-protein kinase RAD53	P22216	RAD53_YEAST	Saccharomyces cerevisiae	4	0.7178
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7172
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	7	0.7157
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	4	0.7155
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7132
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7129
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7118
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7117
Interstitial collagenase	P03956	MMP1_HUMAN	Homo sapiens	4	0.7087
Beta-galactosidase	P00722	BGAL_ECOLI	Escherichia coli	3	0.7079
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7076
Nuclear receptor subfamily 4immunitygroup A member 1	P22736	NR4A1_HUMAN	Homo sapiens	3	0.7043

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