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3',4'-di-O-methylellagic acid

Family: Plantae - Irvingiaceae
Kingdom: Plantae
Class: Phenolic
- Subclass: Ellagic Derivative

Canonical Smiles	COc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3OC)O
InChI	InChI=1S/C16H10O8/c1-21-8-4-6-9-10-5(15(19)23-13(9)11(8)18)3-7(17)12(22-2)14(10)24-16(6)20/h3-4,17-18H,1-2H3
InChIKey	SUBZWRYOAOVYOC-UHFFFAOYSA-N
Formula	C₁₆H₁₀O₈
HBA	8
HBD	2
MW	330.25
Rotatable Bonds	2
TPSA	119.34
LogP	1.92
Number Rings	4
Number Aromatic Rings	4
Heavy Atom Count	24
Formal Charge	0
Fraction CSP3	0.12
Exact Mass	330.04
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Desbordesia glaucescens	Irvingiaceae	Plantae	300981

Showing of synonyms

DongmoMafodong F, Tsopmo A, et al. (2015). A Novel Ellagic Acid Derivative from Desbordesia glaucescens.. Natural Product Communications, 2015, 10(10), 1709-1710. [View] [PubMed]

Pubchem: 5491816

Cas: 57499-59-9

Zinc: ZINC000015150645

Chebi: 175203

Comptox: DTXSID20206108

No compound-protein relationship available.

SMILES: c12c3c4c(=O)oc2cccc1c(=O)oc3ccc4

Level: 0

Mol. Weight: 330.25 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.8
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.820
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.45

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.540
Plasma Protein Binding: 83.83
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Inhibitor
CYP 1A2 Inhibitor: Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: 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: 6.140
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.850
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 1.340
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.540
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Toxic
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: 1.920
Rat (Acute): 2.310
Rat (Chronic Oral): 2.740
Fathead Minnow: 4.810
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 496.860
Hydration Free Energy: -9.600
Log(D) at pH=7.4: 4.160
Log(P): 1.4
Log S: -5.27
Log(Vapor Pressure): -7.38
Melting Point: 267.33
pKa Acid: 6.92
pKa Basic: 1.54

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	3	0.9453
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	4	0.9144
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.9100
Mitogen-activated protein kinase kinase kinase 5	Q99683	M3K5_HUMAN	Homo sapiens	3	0.9051
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	5	0.9049
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.9008
NAD(P)H dehydrogenase [quinone] 1	P15559	NQO1_HUMAN	Homo sapiens	4	0.8947
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	3	0.8825
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	3	0.8823
Lysozyme C II	P11941	LYSC2_ONCMY	Oncorhynchus mykiss	3	0.8803
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	3	0.8705
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8599
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.8487
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	4	0.8458
Non-receptor tyrosine-protein kinase TYK2	P29597	TYK2_HUMAN	Homo sapiens	5	0.8454
Tetracycline repressor protein class H	P51561	TETR8_PASMD	Pasteurella multocida	3	0.8417
cAMP-dependent protein kinase catalytic subunit alpha	P05132	KAPCA_MOUSE	Mus musculus	3	0.8361
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.8275
IAG-nucleoside hydrolase	Q9GPQ4	Q9GPQ4_TRYVI	Trypanosoma vivax	4	0.8265
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8212
Biflaviolin synthase CYP158A2	Q9FCA6	C1582_STRCO	Streptomyces coelicolor / M145)	3	0.8190
DNA polymerase III subunit epsilon	P03007	DPO3E_ECOLI	Escherichia coli	3	0.8142
Dihydroflavonol 4-reductase	P51110	DFRA_VITVI	Vitis vinifera	4	0.8063
Dihydroflavonol 4-reductase	P51110	DFRA_VITVI	Vitis vinifera	4	0.8058
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	3	0.7995
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.7975
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.7967
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	PK3CG_HUMAN	Homo sapiens	3	0.7953
Diphtheria toxin	P00588	DTX_CORBE	Corynephage beta	3	0.7952
Tyrosine-protein kinase JAK1	P23458	JAK1_HUMAN	Homo sapiens	4	0.7928
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	3	0.7885
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7856
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	3	0.7849
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	3	0.7837
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	4	0.7801
Tubulin alpha-1B chain	P81947	TBA1B_BOVIN	Bos taurus	4	0.7712
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.7662
Tubulin alpha chain	D0VWZ0	D0VWZ0_SHEEP	Ovis aries	3	0.7551
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.7526
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.7503
Protein mono-ADP-ribosyltransferase PARP3	Q9Y6F1	PARP3_HUMAN	Homo sapiens	3	0.7489
Nucleoprotein	P33469	NCAP_CVHOC	Human coronavirus OC43	3	0.7484
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7477
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7473
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7457
Poly [ADP-ribose] polymerase 1	P09874	PARP1_HUMAN	Homo sapiens	3	0.7453
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7428
Biflaviolin synthase CYP158A2	Q9FCA6	C1582_STRCO	Streptomyces coelicolor / M145)	3	0.7419
Deoxycytidine kinase	P27707	DCK_HUMAN	Homo sapiens	4	0.7416
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	2	0.7402
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7396
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.7394
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	3	0.7387
Biflaviolin synthase CYP158A1	Q9KZF5	C1581_STRCO	Streptomyces coelicolor / M145)	3	0.7383
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7375
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7356
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	4	0.7333
Fructose-1,6-bisphosphatase 1	P09467	F16P1_HUMAN	Homo sapiens	3	0.7319
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	4	0.7318
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.7318
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	3	0.7290
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7283
3'-5' exoribonuclease Rv2179c	P9WJ73	EXRBN_MYCTU	Mycobacterium tuberculosis	3	0.7281
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7260
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7245
Histone-lysine N-methyltransferase SETD7	Q8WTS6	SETD7_HUMAN	Homo sapiens	3	0.7238
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7236
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7230
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7196
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7174
Poly [ADP-ribose] polymerase 1	P09874	PARP1_HUMAN	Homo sapiens	3	0.7166
Tyrosine-protein kinase JAK3	P52333	JAK3_HUMAN	Homo sapiens	3	0.7159
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.7132
Tyrosine-protein kinase JAK1	P23458	JAK1_HUMAN	Homo sapiens	4	0.7131
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	3	0.7110
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7099
dTDP-4-dehydrorhamnose 3,5-epimerase	A0A6L7H6N0	A0A1S0QLH9_BACAN	Bacillus anthracis	3	0.7084
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	4	0.7067
Glucose-1-phosphate thymidylyltransferase	Q9AGY4	Q9AGY4_ANETH	Aneurinibacillus thermoaerophilus	5	0.7055
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7037
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.7025
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	4	0.7023
Fibroblast growth factor receptor 2	P21802	FGFR2_HUMAN	Homo sapiens	3	0.7017
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	3	0.7008

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