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Desmosdomutin

Family: Plantae - Annonaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavone

Canonical Smiles	COC1=C(C)C(=C(C(=O)C1(C)C)C(=O)/C=C/c1ccccc1)O
InChI	InChI=1S/C19H20O4/c1-12-16(21)15(17(22)19(2,3)18(12)23-4)14(20)11-10-13-8-6-5-7-9-13/h5-11,21H,1-4H3/b11-10+
InChIKey	ATPDRDNAXQXSQJ-ZHACJKMWSA-N
Formula	C₁₉H₂₀O₄
HBA	4
HBD	1
MW	312.37
Rotatable Bonds	4
TPSA	63.6
LogP	3.61
Number Rings	2
Number Aromatic Rings	1
Heavy Atom Count	23
Formal Charge	0
Fraction CSP3	0.26
Exact Mass	312.14
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Uvaria acuminata	Annonaceae	Plantae	672960

Showing of synonyms

Said SA. (2011). Two new special flavones from Uvaria accuminata. Natural Product Research,2011,25(10),987-994. [View] [PubMed]

Pubchem: 6478368

Cas: 426823-13-4

Chebi: 185120

Nmrshiftdb2: 70009452

Chembl: CHEMBL53628

No compound-protein relationship available.

SMILES: O=C1CC=CC=C1C(=O)C=Cc2ccccc2

Level: 1

Mol. Weight: 312.37 g/mol

SMILES: O=C1C=CC=CC1

Level: 0

Mol. Weight: 312.37 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 312.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.63
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.310
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.89

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.770
Plasma Protein Binding: 34.41
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Inhibitor
CYP 1A2 Substrate: Substrate
CYP 2C19 Inhibitor: Inhibitor
CYP 2C19 Substrate: 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: Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 3.500
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.470
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.980
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 6.590
Micronucleos: Safe
NR-AhR: Toxic
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: 3.190
Rat (Acute): 2.800
Rat (Chronic Oral): 2.560
Fathead Minnow: 4.660
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: 374.090
Hydration Free Energy: -10.040
Log(D) at pH=7.4: 2.490
Log(P): 3.19
Log S: -4.7
Log(Vapor Pressure): -5.88
Melting Point: 113.96
pKa Acid: 7.48
pKa Basic: 2.78

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Polymerase basic protein 2	P31345	PB2_I75A3	Influenza A virus	3	0.9488
Polymerase basic protein 2	P31345	PB2_I75A3	Influenza A virus	3	0.9488
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.9467
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.9467
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.9078
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.9078
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	3	0.8721
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	3	0.8721
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.8468
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.8468
F420-dependent methylenetetrahydromethanopterin dehydrogenase	P94951	MTD_METKA	Methanopyrus kandleri	3	0.8425
F420-dependent methylenetetrahydromethanopterin dehydrogenase	P94951	MTD_METKA	Methanopyrus kandleri	3	0.8425
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8403
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8403
Glycogen phosphorylase, muscle form	P00489	PYGM_RABIT	Oryctolagus cuniculus	3	0.7943
Glycogen phosphorylase, muscle form	P00489	PYGM_RABIT	Oryctolagus cuniculus	3	0.7943
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7906
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7906
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	2	0.7844
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	2	0.7844
N-terminal acetyltransferase A complex subunit NAT1	P12945	NAT1_YEAST	Saccharomyces cerevisiae	3	0.7721
N-terminal acetyltransferase A complex subunit NAT1	P12945	NAT1_YEAST	Saccharomyces cerevisiae	3	0.7721
Cytochrome P450 3A4	P08684	CP3A4_HUMAN	Homo sapiens	3	0.7679
Cytochrome P450 3A4	P08684	CP3A4_HUMAN	Homo sapiens	3	0.7679
NADPH-dependent oxidoreductase 2-alkenal reductase	Q39172	AER_ARATH	Arabidopsis thaliana	2	0.7522
NADPH-dependent oxidoreductase 2-alkenal reductase	Q39172	AER_ARATH	Arabidopsis thaliana	2	0.7522
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	2	0.7479
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	2	0.7479
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.7466
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.7466
Trimethylamine monooxygenase	Q83XK4	Q83XK4_9GAMM	Methylophaga aminisulfidivorans	3	0.7456
Trimethylamine monooxygenase	Q83XK4	Q83XK4_9GAMM	Methylophaga aminisulfidivorans	3	0.7456
Coagulation factor X	P00742	FA10_HUMAN	Homo sapiens	3	0.7447
Coagulation factor X	P00742	FA10_HUMAN	Homo sapiens	3	0.7447
Plasma membrane ATPase	Q42932	Q42932_NICPL	Nicotiana plumbaginifolia	2	0.7411
Plasma membrane ATPase	Q42932	Q42932_NICPL	Nicotiana plumbaginifolia	2	0.7411
TamL	D3Y1I2	D3Y1I2_9ACTN	Streptomyces sp. 307-9	2	0.7361
TamL	D3Y1I2	D3Y1I2_9ACTN	Streptomyces sp. 307-9	2	0.7361
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	2	0.7341
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	2	0.7341
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7339
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7339
Type 4 fimbrial biogenesis protein PilM	G3XD28	G3XD28_PSEAE	Pseudomonas aeruginosa	3	0.7336
Type 4 fimbrial biogenesis protein PilM	G3XD28	G3XD28_PSEAE	Pseudomonas aeruginosa	3	0.7336
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.7324
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.7324
Shikimate dehydrogenase (NADP(+))	O67049	AROE_AQUAE	Aquifex aeolicus	3	0.7310
Shikimate dehydrogenase (NADP(+))	O67049	AROE_AQUAE	Aquifex aeolicus	3	0.7310
5-formyltetrahydrofolate cyclo-ligase	P75430	MTHFS_MYCPN	Mycoplasma pneumoniae	2	0.7292
5-formyltetrahydrofolate cyclo-ligase	P75430	MTHFS_MYCPN	Mycoplasma pneumoniae	2	0.7292
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7283
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7283
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	2	0.7272
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	2	0.7272
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.7253
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.7253
Caffeic acid 3-O-methyltransferase	P28002	COMT1_MEDSA	Medicago sativa	2	0.7223
Caffeic acid 3-O-methyltransferase	P28002	COMT1_MEDSA	Medicago sativa	2	0.7223
Coagulation factor X	P00742	FA10_HUMAN	Homo sapiens	3	0.7210
Coagulation factor X	P00742	FA10_HUMAN	Homo sapiens	3	0.7210
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	2	0.7199
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	2	0.7199
NAD(P) transhydrogenase subunit alpha part 1	Q2RSB2	PNTAA_RHORT	Rhodospirillum rubrum	3	0.7195
NAD(P) transhydrogenase subunit alpha part 1	Q2RSB2	PNTAA_RHORT	Rhodospirillum rubrum	3	0.7195
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7190
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7190
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.7182
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.7182
Hexokinase-4	P35557	HXK4_HUMAN	Homo sapiens	2	0.7172
Hexokinase-4	P35557	HXK4_HUMAN	Homo sapiens	2	0.7172
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7168
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7168
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	3	0.7161
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	3	0.7161
3-hydroxy-3-methylglutaryl-coenzyme A reductase	P04035	HMDH_HUMAN	Homo sapiens	2	0.7139
3-hydroxy-3-methylglutaryl-coenzyme A reductase	P04035	HMDH_HUMAN	Homo sapiens	2	0.7139
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7137
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7137
Alpha-aminoadipic semialdehyde dehydrogenase	P49419	AL7A1_HUMAN	Homo sapiens	2	0.7134
Alpha-aminoadipic semialdehyde dehydrogenase	P49419	AL7A1_HUMAN	Homo sapiens	2	0.7134
Cytosol aminopeptidase	P00727	AMPL_BOVIN	Bos taurus	2	0.7119
Cytosol aminopeptidase	P00727	AMPL_BOVIN	Bos taurus	2	0.7119
Cholesterol 24-hydroxylase	Q9Y6A2	CP46A_HUMAN	Homo sapiens	2	0.7115
Cholesterol 24-hydroxylase	Q9Y6A2	CP46A_HUMAN	Homo sapiens	2	0.7115
Ras-related protein Ral-B	P11234	RALB_HUMAN	Homo sapiens	2	0.7110
Ras-related protein Ral-B	P11234	RALB_HUMAN	Homo sapiens	2	0.7110
Carbonic anhydrase 4	Q64444	CAH4_MOUSE	Mus musculus	2	0.7108
Carbonic anhydrase 4	Q64444	CAH4_MOUSE	Mus musculus	2	0.7108
Putative fructokinase	O05510	SCRK_BACSU	Bacillus subtilis	2	0.7092
Putative fructokinase	O05510	SCRK_BACSU	Bacillus subtilis	2	0.7092
ATP synthase subunit alpha, mitochondrial	P07251	ATPA_YEAST	Saccharomyces cerevisiae	2	0.7063
ATP synthase subunit alpha, mitochondrial	P07251	ATPA_YEAST	Saccharomyces cerevisiae	2	0.7063
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	3	0.7055
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	3	0.7055
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	2	0.7054
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	2	0.7054
Cysteine synthase	P45040	CYSK_HAEIN	Haemophilus influenzae	3	0.7051
Cysteine synthase	P45040	CYSK_HAEIN	Haemophilus influenzae	3	0.7051
Chalcone synthase 2	P30074	CHS2_MEDSA	Medicago sativa	2	0.7050
Chalcone synthase 2	P30074	CHS2_MEDSA	Medicago sativa	2	0.7050
AcsD	Q93AT8	Q93AT8_DICCH	Dickeya chrysanthemi	3	0.7039
AcsD	Q93AT8	Q93AT8_DICCH	Dickeya chrysanthemi	3	0.7039
Pantothenate synthetase	P9WIL5	PANC_MYCTU	Mycobacterium tuberculosis	2	0.7036
Pantothenate synthetase	P9WIL5	PANC_MYCTU	Mycobacterium tuberculosis	2	0.7036
Farnesyl pyrophosphate synthase	Q4QBL1	Q4QBL1_LEIMA	Leishmania major	2	0.7032
Farnesyl pyrophosphate synthase	Q4QBL1	Q4QBL1_LEIMA	Leishmania major	2	0.7032
Interleukin enhancer-binding factor 2	Q9CXY6	ILF2_MOUSE	Mus musculus	2	0.7027
Interleukin enhancer-binding factor 2	Q9CXY6	ILF2_MOUSE	Mus musculus	2	0.7027
Pantothenate kinase	P9WPA7	COAA_MYCTU	Mycobacterium tuberculosis	3	0.7020
Pantothenate kinase	P9WPA7	COAA_MYCTU	Mycobacterium tuberculosis	3	0.7020
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	2	0.7015
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	2	0.7015
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7009
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7009

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