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3′-O-methylpratensein

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

Canonical Smiles	COc1ccc(cc1OC)C1=COC2C(C1=O)C(O)CC(C2)O
InChI	InChI=1S/C17H20O6/c1-21-13-4-3-9(5-14(13)22-2)11-8-23-15-7-10(18)6-12(19)16(15)17(11)20/h3-5,8,10,12,15-16,18-19H,6-7H2,1-2H3
InChIKey	RAGPLRJXFBCBSP-UHFFFAOYSA-N
Formula	C₁₇H₂₀O₆
HBA	6
HBD	2
MW	320.34
Rotatable Bonds	3
TPSA	85.22
LogP	1.14
Number Rings	3
Number Aromatic Rings	1
Heavy Atom Count	23
Formal Charge	0
Fraction CSP3	0.47
Exact Mass	320.13
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Erythrina schliebenii	Leguminosae/Fabaceae	Plantae	2590720

Showing of synonyms

Nyandoro SS, Munissi JJ, et al. (2017). Flavonoids from Erythrina schliebenii.. Journal of Natural Products,2017,80(2),377-383. [View] [PubMed]

Pubchem: 78389522

No compound-protein relationship available.

SMILES: c1ccccc1C(C2=O)=COC(C23)CCCC3

Level: 1

Mol. Weight: 320.34 g/mol

SMILES: O=C1C=COC(C12)CCCC2

Level: 0

Mol. Weight: 320.34 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 320.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.54
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.460
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.75

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.690
Plasma Protein Binding: 6.95
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: 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: 0.970
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.670
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.500
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.510
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Toxic
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Toxic
NR-PPAR-gamma: Safe
NR-TR: Toxic
T. Pyriformis: 1.800
Rat (Acute): 3.000
Rat (Chronic Oral): 2.590
Fathead Minnow: 4.080
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Toxic

General Properties

Boiling Point: 393.310
Hydration Free Energy: -10.870
Log(D) at pH=7.4: 0.720
Log(P): 0.35
Log S: -2.17
Log(Vapor Pressure): -6.78
Melting Point: 154.46
pKa Acid: 8.06
pKa Basic: 3.16

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.9286
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.9239
Purine nucleoside phosphorylase DeoD-type	P0ABP9	DEOD_ECO57	Escherichia coli O157:H7	3	0.9121
Purine nucleoside phosphorylase DeoD-type	Q5EEL8	DEOD_BACCE	Bacillus cereus	3	0.9026
Pantothenate synthetase	P9WIL5	PANC_MYCTU	Mycobacterium tuberculosis	3	0.8975
Purine nucleoside phosphorylase DeoD-type	P0ABP8	DEOD_ECOLI	Escherichia coli	3	0.8894
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8850
Purine nucleoside phosphorylase DeoD-type	P0ABP9	DEOD_ECO57	Escherichia coli O157:H7	3	0.8781
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.8755
Mitogen-activated protein kinase 1	P28482	MK01_HUMAN	Homo sapiens	3	0.8596
Steroid C26-monooxygenase	P9WPP1	CP125_MYCTU	Mycobacterium tuberculosis	3	0.8557
histidine kinase	O32393	O32393_ARTPT	Arthrospira platensis	3	0.8527
Tetracycline repressor protein class H	P51561	TETR8_PASMD	Pasteurella multocida	3	0.8472
Succinate dehydrogenase flavoprotein subunit	P0AC41	SDHA_ECOLI	Escherichia coli	3	0.8441
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.8438
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial	Q33862	Q33862_ASCSU	Ascaris suum	3	0.8413
Purine nucleoside phosphorylase DeoD-type	Q5EEL8	DEOD_BACCE	Bacillus cereus	3	0.8411
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.8410
Purine nucleoside phosphorylase	Q8I3X4	Q8I3X4_PLAF7	Plasmodium falciparum	3	0.8387
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8331
Succinate dehydrogenase flavoprotein subunit	P0AC41	SDHA_ECOLI	Escherichia coli	3	0.8233
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	3	0.8148
Purine nucleoside phosphorylase DeoD-type	O34925	DEOD_BACSU	Bacillus subtilis	3	0.8126
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.7990
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7796
cGMP-dependent 3',5'-cyclic phosphodiesterase	O00408	PDE2A_HUMAN	Homo sapiens	3	0.7741
Gastrotropin	P51161	FABP6_HUMAN	Homo sapiens	3	0.7676
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7658
Fibroblast growth factor receptor 1	P11362	FGFR1_HUMAN	Homo sapiens	3	0.7656
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.7519
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	Q05603	COBT_SALTY	Salmonella typhimurium	2	0.7508
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7503
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7472
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7472
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7453
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	2	0.7451
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	3	0.7442
LIM domain kinase 1	P53667	LIMK1_HUMAN	Homo sapiens	2	0.7400
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.7395
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7391
Isoleucine--tRNA ligase	P56690	SYI_THET8	Thermus thermophilus	3	0.7384
Cyclin-dependent kinase 9	P50750	CDK9_HUMAN	Homo sapiens	3	0.7374
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7321
Oxygen-insensitive NAD(P)H nitroreductase	P38489	NFSB_ECOLI	Escherichia coli	4	0.7319
tRNA (adenine(9)-N1)-methyltransferase	Q4J894	TRM10_SULAC	Sulfolobus acidocaldarius	3	0.7301
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7295
HTH-type transcriptional regulator EthR	P9WMC1	ETHR_MYCTU	Mycobacterium tuberculosis	3	0.7287
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7278
Bifunctional epoxide hydrolase 2	P34913	HYES_HUMAN	Homo sapiens	2	0.7274
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	2	0.7273
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	2	0.7238
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	2	0.7236
Ephrin type-B receptor 2	P54763	EPHB2_MOUSE	Mus musculus	2	0.7208
Purine nucleoside phosphorylase DeoD-type	P0ABP8	DEOD_ECOLI	Escherichia coli	4	0.7192
Carbonic anhydrase 1	P00915	CAH1_HUMAN	Homo sapiens	2	0.7189
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	2	0.7188
Peptidyl-prolyl cis-trans isomerase FKBP5	Q13451	FKBP5_HUMAN	Homo sapiens	3	0.7187
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	2	0.7179
NAD(P)H-hydrate epimerase	Q8K4Z3	NNRE_MOUSE	Mus musculus	2	0.7157
Fibroblast growth factor receptor 2	P21802	FGFR2_HUMAN	Homo sapiens	2	0.7146
Aurora kinase A	O14965	AURKA_HUMAN	Homo sapiens	3	0.7141
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7134
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	2	0.7133
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta	P78356	PI42B_HUMAN	Homo sapiens	3	0.7118
cAMP-dependent protein kinase type I-alpha regulatory subunit	P00514	KAP0_BOVIN	Bos taurus	3	0.7114
Uridine phosphorylase	P0A1F6	UDP_SALTY	Salmonella typhimurium	3	0.7094
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.7089
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.7089
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7080
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	2	0.7078
Aurora kinase A	O14965	AURKA_HUMAN	Homo sapiens	3	0.7077
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	2	0.7076
Bis(5'-adenosyl)-triphosphatase	P49789	FHIT_HUMAN	Homo sapiens	2	0.7068
Aurora kinase A	O14965	AURKA_HUMAN	Homo sapiens	3	0.7059
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7053
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	3	0.7016
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7012

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