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Quercetin 7-diglucoside-3-p-coumarylglucoside

Family: Plantae - Leguminosae/Fabaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonoid Glycoside

Canonical Smiles	OC[C@H]1OC(OC2(O)O[C@H](COc3c(O)cc4c(c3O)c(=O)c(c(o4)c3ccc(c(c3)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)OOC[C@H]1OC(OC/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)O
InChI	InChI=1S/C42H48O26/c43-12-22-28(50)38(68-62-14-23-26(48)31(53)34(56)40(65-23)60-9-1-2-15-3-6-17(44)7-4-15)35(57)41(64-22)67-42(59)39(58)33(55)27(49)24(66-42)13-61-37-20(47)11-21-25(30(37)52)29(51)32(54)36(63-21)16-5-8-18(45)19(46)10-16/h1-8,10-11,22-24,26-28,31,33-35,38-41,43-50,52-59H,9,12-14H2/b2-1+/t22-,23-,24-,26-,27-,28-,31+,33+,34-,35-,38+,39-,40?,41?,42?/m1/s1
InChIKey	PEQHBBXTEXXCOI-NTAWYOKBSA-N
Formula	C₄₂H₄₈O₂₆
HBA	26
HBD	16
MW	968.82
Rotatable Bonds	15
TPSA	427.73
LogP	-3.49
Number Rings	7
Number Aromatic Rings	4
Heavy Atom Count	68
Formal Charge	0
Fraction CSP3	0.45
Exact Mass	968.24
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Trigonella glabra thunb	Leguminosae/Fabaceae	Plantae	78532
2	Trigonella stellata	Leguminosae/Fabaceae	Plantae	119388

Showing of synonyms

Kawashty S.A, Abdalla M.F, et al. (1998). The chemosystematics of Egyptian Trigonella species. Kawashty1998TheCO, 1998, 26, 851-856. [View]

No compound-protein relationship available.

SMILES: c1ccccc1C=CCOC(O2)CCCC2COOC3CC(OCC3)OC(O4)CCCC4COc(c5)ccc(c56)oc(cc6=O)-c7ccccc7

Level: 5

Mol. Weight: 968.82 g/mol

SMILES: c1ccccc1C=CCOC(O2)CCCC2COOC3CC(OCC3)OC(O4)CCCC4COc(c5)ccc(c56)occc6=O

Level: 4

Mol. Weight: 968.82 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)ccc(c3)OCC4CCCC(O4)OC(OCC5)CC5OOCC6CCCCO6

Level: 4

Mol. Weight: 968.82 g/mol

SMILES: O=c1ccoc(c12)ccc(c2)OCC3CCCC(O3)OC(OCC4)CC4OOCC5CCCCO5

Level: 3

Mol. Weight: 968.82 g/mol

SMILES: c1ccccc1C=CCOC(O2)CCCC2COOC3CC(OCC3)OC4CCCCO4

Level: 3

Mol. Weight: 968.82 g/mol

SMILES: O1CCCCC1OC(O2)CCCC2COc(c3)ccc(c34)oc(cc4=O)-c5ccccc5

Level: 3

Mol. Weight: 968.82 g/mol

SMILES: O=c1ccoc(c12)ccc(c2)OCC3CCCC(O3)OC4CCCCO4

Level: 2

Mol. Weight: 968.82 g/mol

SMILES: c1ccccc1C=CCOC(O2)CCCC2COOC3CCOCC3

Level: 2

Mol. Weight: 968.82 g/mol

SMILES: O1CCCCC1COc(c2)ccc(c23)oc(cc3=O)-c4ccccc4

Level: 2

Mol. Weight: 968.82 g/mol

SMILES: O1CCCCC1COOC2CC(OCC2)OC3CCCCO3

Level: 2

Mol. Weight: 968.82 g/mol

SMILES: O1CCCCC1COc(c2)ccc(c23)occc3=O

Level: 1

Mol. Weight: 968.82 g/mol

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

Level: 1

Mol. Weight: 968.82 g/mol

SMILES: c1ccccc1C=CCOC2CCCCO2

Level: 1

Mol. Weight: 968.82 g/mol

SMILES: O1CCCCC1COOC2CCOCC2

Level: 1

Mol. Weight: 968.82 g/mol

SMILES: O1CCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 968.82 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 968.82 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 968.82 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 968.82 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.48
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 10184.99
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1332040.74

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.46
Plasma Protein Binding: 25.36
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: 6.24
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -30968.48
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.57
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.05
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: -2417582163.69
Rat (Acute): 2.46
Rat (Chronic Oral): 7.49
Fathead Minnow: 3051691.67
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: 271901876.65
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -142.06
Log(P): -2.01
Log S: -5.22
Log(Vapor Pressure): -8953522.12
Melting Point: 213.51
pKa Acid: -65177.77
pKa Basic: -509.86

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.9452
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.9129
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	O02697	PK3CG_PIG	Sus scrofa	5	0.8922
Sulfide-quinone reductase	B7JBP8	SQRD_ACIF2	Acidithiobacillus ferrooxidans)	3	0.8843
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8829
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.8789
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.8662
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8597
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.8503
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8481
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	4	0.8473
Dihydrofolate reductase	P00378	DYR_CHICK	Gallus gallus	3	0.8392
MAP kinase-activated protein kinase 2	P49137	MAPK2_HUMAN	Homo sapiens	3	0.8354
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8285
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.8278
Flavin-dependent monooxygenase	Q93L51	TETX_BACT4	Bacteroides thetaiotaomicron	3	0.8275
Anthocyanidin 3-O-glucosyltransferase UFGT	P51094	UFOG_VITVI	Vitis vinifera	5	0.8222
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8210
Major strawberry allergen Fra a 1-3	D0E0C7	FRA13_FRAAN	Fragaria ananassa	5	0.8173
Bifunctional epoxide hydrolase 2	P34913	HYES_HUMAN	Homo sapiens	3	0.8114
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	3	0.7991
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	4	0.7988
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.7955
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7901
cGMP-specific 3',5'-cyclic phosphodiesterase	O76074	PDE5A_HUMAN	Homo sapiens	5	0.7890
Tetracycline repressor protein class H	P51561	TETR8_PASMD	Pasteurella multocida	3	0.7879
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	4	0.7830
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.7751
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7719
Cyclin-dependent kinase 5	Q00535	CDK5_HUMAN	Homo sapiens	5	0.7658
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	4	0.7628
cGMP-dependent 3',5'-cyclic phosphodiesterase	O00408	PDE2A_HUMAN	Homo sapiens	3	0.7600
Glycogen phosphorylase, muscle form	P00489	PYGM_RABIT	Oryctolagus cuniculus	3	0.7587
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.7580
cGMP-specific 3',5'-cyclic phosphodiesterase	O76074	PDE5A_HUMAN	Homo sapiens	5	0.7565
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7543
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.7538
Anthocyanidin 3-O-glucosyltransferase UFGT	P51094	UFOG_VITVI	Vitis vinifera	4	0.7524
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	3	0.7500
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.7478
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7456
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	4	0.7452
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7434
Genome polyprotein	Q2YHF0	POLG_DEN4T	Dengue virus type 4	3	0.7404
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.7402
GTP 3',8-cyclase	P69848	MOAA_STAA8	Staphylococcus aureus	4	0.7346
Caffeoyl-CoA O-methyltransferase	Q40313	CAMT_MEDSA	Medicago sativa	3	0.7332
APH(2'')-Id	O68183	O68183_ENTCA	Enterococcus casseliflavus	3	0.7228
Ribosomal RNA large subunit methyltransferase J	P37634	RLMJ_ECOLI	Escherichia coli	4	0.7218
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7188
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	4	0.7183
Ribonuclease J	H9CZL7	H9CZL7_DEIRD	Deinococcus radiodurans	3	0.7174
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7172
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	3	0.7166
Cyclic GMP-AMP phosphodiesterase SMPDL3A	Q92484	ASM3A_HUMAN	Homo sapiens	2	0.7153
NADPH--cytochrome P450 reductase	P00388	NCPR_RAT	Rattus norvegicus	4	0.7149
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7149
Purine nucleoside phosphorylase DeoD-type	O34925	DEOD_BACSU	Bacillus subtilis	3	0.7088
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.7074
Hypoxanthine phosphoribosyltransferase	Q4DRC4	Q4DRC4_TRYCC	Trypanosoma cruzi	3	0.7070
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7060
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	5	0.7043
cGMP-specific 3',5'-cyclic phosphodiesterase	O76074	PDE5A_HUMAN	Homo sapiens	5	0.7041

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