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Quercetin rhamnosyldihexoside

Family: Plantae - Arecaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonoid Glucoside

Canonical Smiles	OCC1OC(C(C(C1O)O)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O
InChI	InChI=1S/C27H30O16/c1-7-16(32)20(36)23(39)27(40-7)43-26-21(37)17(33)13(6-28)42-25(26)14-11(31)5-12-15(18(14)34)19(35)22(38)24(41-12)8-2-3-9(29)10(30)4-8/h2-5,7,13,16-17,20-21,23,25-34,36-39H,6H2,1H3/t7-,13?,16-,17?,20+,21?,23+,25?,26?,27?/m0/s1
InChIKey	QDHHVXQXWOJMSC-PEYIMTPZSA-N
Formula	C₂₇H₃₀O₁₆
HBA	16
HBD	11
MW	610.52
Rotatable Bonds	5
TPSA	280.43
LogP	-1.65
Number Rings	5
Number Aromatic Rings	3
Heavy Atom Count	43
Formal Charge	0
Fraction CSP3	0.44
Exact Mass	610.15
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Syagrus romanzoffiana	Arecaceae	Plantae	290277

Showing of synonyms

El-Hawary S.S, Fathy F.I, et al. (2021). Anticholinesterase activity and metabolite profiling of Syagrus romanzoffiana (Cham.) Glassman leaves and fruits via UPLC–QTOF–PDA–MS. Natural product research, 2021, 35(10), 1671-1675. [View] [PubMed]

No compound-protein relationship available.

SMILES: c1ccccc1-c(cc2=O)oc(c23)ccc(c3)C4C(CCCO4)OC5CCCCO5

Level: 3

Mol. Weight: 610.52 g/mol

SMILES: O=c1ccoc(c12)ccc(c2)C3C(CCCO3)OC4CCCCO4

Level: 2

Mol. Weight: 610.52 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)ccc(c3)C4CCCCO4

Level: 2

Mol. Weight: 610.52 g/mol

SMILES: O=c1ccoc(c12)ccc(c2)C3CCCCO3

Level: 1

Mol. Weight: 610.52 g/mol

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

Level: 1

Mol. Weight: 610.52 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 610.52 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 610.52 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 610.52 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 610.52 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.5
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.88
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 10.57

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.66
Plasma Protein Binding: 17.71
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: 12.21
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -2.71
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.93
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.42
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: -12993.51
Rat (Acute): 2.39
Rat (Chronic Oral): 4.47
Fathead Minnow: 27.55
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: 546.93
Hydration Free Energy: -3.08
Log(D) at pH=7.4: -1.88
Log(P): -0.59
Log S: -4.0
Log(Vapor Pressure): -14.44
Melting Point: 196.7
pKa Acid: 1.36
pKa Basic: 9.77

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.9529
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.9120
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	4	0.8897
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8818
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.8712
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.8711
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8660
Anthocyanidin 3-O-glucosyltransferase UFGT	P51094	UFOG_VITVI	Vitis vinifera	5	0.8612
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8361
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8183
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.8172
Flavin-dependent monooxygenase	Q93L51	TETX_BACT4	Bacteroides thetaiotaomicron	3	0.8097
Anthocyanidin 3-O-glucosyltransferase UFGT	P51094	UFOG_VITVI	Vitis vinifera	4	0.8064
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.7993
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7991
Carbonyl reductase [NADPH] 1	P16152	CBR1_HUMAN	Homo sapiens	3	0.7987
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	3	0.7987
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7981
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.7941
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	O02697	PK3CG_PIG	Sus scrofa	5	0.7892
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7888
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7840
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7678
cGMP-specific 3',5'-cyclic phosphodiesterase	O76074	PDE5A_HUMAN	Homo sapiens	3	0.7657
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.7535
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7459
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.7372
UDP-galactopyranose mutase	Q48485	GLF1_KLEPN	Klebsiella pneumoniae	3	0.7366
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.7366
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7360
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7303
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.7286
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	4	0.7269
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7234
Purine nucleoside phosphorylase DeoD-type	O34925	DEOD_BACSU	Bacillus subtilis	3	0.7213
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7202
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7195
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7187
4-hydroxyphenylacetate 3-monooxygenase	Q8YHT7	Q8YHT7_BRUME	Brucella melitensis biotype 1	2	0.7144
Replicase polyprotein 1ab	P0C6X7	R1AB_CVHSA	Human SARS coronavirus	4	0.7114
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	2	0.7065
Cysteine synthase	P45040	CYSK_HAEIN	Haemophilus influenzae	3	0.7057
Nucleoprotein	P33469	NCAP_CVHOC	Human coronavirus OC43	3	0.7046
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7043
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7034
Neuropilin-1	O14786	NRP1_HUMAN	Homo sapiens	3	0.7007
Tannase	B3Y018	B3Y018_LACPN	Lactiplantibacillus plantarum	4	0.7001

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