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Isoquercitrin 6''-gallate

Family: Plantae - Anacardiaceae
Kingdom: Plantae
Class: Flavonoid

Canonical Smiles	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(cc2OC(=O)c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	InChI=1S/C28H24O17/c29-7-18-21(37)23(39)24(40)28(44-18)45-26-22(38)19-13(33)3-9(30)4-17(19)42-25(26)10-5-11(31)12(32)6-16(10)43-27(41)8-1-14(34)20(36)15(35)2-8/h1-6,18,21,23-24,28-37,39-40H,7H2/t18-,21+,23+,24-,28+/m1/s1
InChIKey	ZXFINIYYLOXICD-OJWSHTDTSA-N
Formula	C₂₈H₂₄O₁₇
HBA	17
HBD	11
MW	632.48
Rotatable Bonds	6
TPSA	297.5
LogP	-0.2
Number Rings	5
Number Aromatic Rings	4
Heavy Atom Count	45
Formal Charge	0
Fraction CSP3	0.21
Exact Mass	632.1
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Schinus molle	Anacardiaceae	Plantae	43851

Showing of synonyms

Marzouk MS, Moharram FA, et al. (2006). Antioxidant flavonol glycosides from Schinus molle. Phytotherapy Research,2006,20(3),200-205. [View] [PubMed]

Pubchem: 162817589

No compound-protein relationship available.

SMILES: c1ccccc1C(=O)Oc(cccc2)c2-c(oc(c34)cccc4)c(c3=O)OC5CCCCO5

Level: 3

Mol. Weight: 632.48 g/mol

SMILES: c1ccccc1C(=O)Oc(cccc2)c2-c(cc3=O)oc(c34)cccc4

Level: 2

Mol. Weight: 632.48 g/mol

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

Level: 2

Mol. Weight: 632.48 g/mol

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

Level: 1

Mol. Weight: 632.48 g/mol

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

Level: 1

Mol. Weight: 632.48 g/mol

SMILES: c1ccccc1C(=O)Oc2ccccc2

Level: 1

Mol. Weight: 632.48 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 632.48 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 632.48 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 632.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.61
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.530
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 19.25

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.640
Plasma Protein Binding: 59.1
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: 12.600
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -4.160
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.030
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 6.670
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: -31395.100
Rat (Acute): 2.430
Rat (Chronic Oral): 4.410
Fathead Minnow: 59.370
Respiratory Disease: Toxic
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Toxic

General Properties

Boiling Point: 400.630
Hydration Free Energy: -3.110
Log(D) at pH=7.4: -0.480
Log(P): 0.56
Log S: -5.07
Log(Vapor Pressure): -20.01
Melting Point: 229.53
pKa Acid: 4.49
pKa Basic: 8.99

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.9209
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.9209
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8738
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8738
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	4	0.8676
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	4	0.8676
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8450
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8450
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.8177
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.8177
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8140
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8140
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8050
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8050
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8022
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8022
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.7941
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.7941
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.7874
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.7874
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7852
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7852
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7812
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7812
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7692
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7692
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.7625
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.7625
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7609
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7609
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7437
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7437
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.7436
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.7436
Tannase	B3Y018	B3Y018_LACPN	Lactiplantibacillus plantarum	4	0.7381
Tannase	B3Y018	B3Y018_LACPN	Lactiplantibacillus plantarum	4	0.7381
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7330
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7330
NAD(P)H-hydrate epimerase	Q8K4Z3	NNRE_MOUSE	Mus musculus	3	0.7325
NAD(P)H-hydrate epimerase	Q8K4Z3	NNRE_MOUSE	Mus musculus	3	0.7325
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7301
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7301
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.7217
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.7217
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	3	0.7189
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	3	0.7189
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7172
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7172
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7162
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7162
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7131
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7131
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7122
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7122
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7102
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7102
HTH-type transcriptional regulator QacR	P0A0N4	QACR_STAAU	Staphylococcus aureus	3	0.7084
HTH-type transcriptional regulator QacR	P0A0N4	QACR_STAAU	Staphylococcus aureus	3	0.7084
Periplasmic pH-dependent serine endoprotease DegQ	P39099	DEGQ_ECOLI	Escherichia coli	4	0.7049
Periplasmic pH-dependent serine endoprotease DegQ	P39099	DEGQ_ECOLI	Escherichia coli	4	0.7049
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7026
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7026

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