ANPDB

Select a section from the left sidebar

Quercetin-3,7-diglucoside

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

Canonical Smiles	OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2OC(CO)[C@H](C(C2O)O)O)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14?,15?,17-,18-,20+,21?,22?,23?,26-,27+/m1/s1
InChIKey	BNSCASRSSGJHQH-XRWHQDDYSA-N
Formula	C₂₇H₃₀O₁₇
HBA	17
HBD	11
MW	626.52
Rotatable Bonds	7
TPSA	289.66
LogP	-3.07
Number Rings	5
Number Aromatic Rings	3
Heavy Atom Count	44
Formal Charge	0
Fraction CSP3	0.44
Exact Mass	626.15
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Tribulus pentandrus	Tribulaceae	Plantae	1965241
2	Ifloga spicata	Asteraceae	Plantae	702251
3	Ifloga labillardieri	Asteraceae	Plantae	378878

Showing of synonyms

Saleh NAM, Ahmed AA, et al. (1982). Flavonoid glycosides of Tribulus pentandrus and T. terrestris. Phytochemistry,1982,21(8),1995-2000. [View]
Saleh NAM, Mansour RMA, et al. (1988). The chemosystematics of local members of the subtribe Gnaphaliinae (Compositae).. Biochemical Systematics and Ecology,1988,16(7/8),615-617. [View]

Pubchem: 44259150

No compound-protein relationship available.

SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5

Level: 3

Mol. Weight: 626.52 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4

Level: 2

Mol. Weight: 626.52 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4

Level: 2

Mol. Weight: 626.52 g/mol

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

Level: 2

Mol. Weight: 626.52 g/mol

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

Level: 1

Mol. Weight: 626.52 g/mol

SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3

Level: 1

Mol. Weight: 626.52 g/mol

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

Level: 1

Mol. Weight: 626.52 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 626.52 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 626.52 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 626.52 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.41
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.46
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 15.9

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.68
Plasma Protein Binding: 43.41
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: 7.65
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Safe
Bioconcentration Factor: -4.68
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.04
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.67
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: -23508.51
Rat (Acute): 2.34
Rat (Chronic Oral): 4.49
Fathead Minnow: 46.01
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: 398.19
Hydration Free Energy: -2.93
Log(D) at pH=7.4: -1.53
Log(P): -1.5
Log S: -4.09
Log(Vapor Pressure): -17.56
Melting Point: 252.83
pKa Acid: 2.81
pKa Basic: 9.11

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8905
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8905
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8791
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8791
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8386
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8386
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	3	0.8383
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	3	0.8383
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.8354
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.8354
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8299
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8299
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8140
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8140
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.8096
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.8096
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8008
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8008
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.7971
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.7971
Beta-galactosidase	P00722	BGAL_ECOLI	Escherichia coli	4	0.7940
Beta-galactosidase	P00722	BGAL_ECOLI	Escherichia coli	4	0.7940
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7793
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7793
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	Q05603	COBT_SALTY	Salmonella typhimurium	3	0.7710
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	Q05603	COBT_SALTY	Salmonella typhimurium	3	0.7710
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7706
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7706
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7560
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7560
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7443
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7443
Periplasmic pH-dependent serine endoprotease DegQ	P39099	DEGQ_ECOLI	Escherichia coli	4	0.7362
Periplasmic pH-dependent serine endoprotease DegQ	P39099	DEGQ_ECOLI	Escherichia coli	4	0.7362
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7295
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7295
Ribonuclease J	H9CZL7	H9CZL7_DEIRD	Deinococcus radiodurans	3	0.7261
Ribonuclease J	H9CZL7	H9CZL7_DEIRD	Deinococcus radiodurans	3	0.7261
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.7181
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.7181
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7119
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7119
Cysteine synthase	P45040	CYSK_HAEIN	Haemophilus influenzae	3	0.7031
Cysteine synthase	P45040	CYSK_HAEIN	Haemophilus influenzae	3	0.7031
Small heat shock protein StHsp14.0	Q970D9	Q970D9_SULTO	Sulfurisphaera tokodaii	3	0.7029
Small heat shock protein StHsp14.0	Q970D9	Q970D9_SULTO	Sulfurisphaera tokodaii	3	0.7029

Download SDF