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Parvisoflavone B

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

Canonical Smiles	Oc1ccc(c(c1)O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C
InChI	InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)8-16-17(18(12)23)19(24)13(9-25-16)11-4-3-10(21)7-14(11)22/h3-9,21-23H,1-2H3
InChIKey	YKYNYMQDXOWMDT-UHFFFAOYSA-N
Formula	C₂₀H₁₆O₆
HBA	6
HBD	3
MW	352.34
Rotatable Bonds	1
TPSA	100.13
LogP	3.76
Number Rings	4
Number Aromatic Rings	3
Heavy Atom Count	26
Formal Charge	0
Fraction CSP3	0.15
Exact Mass	352.09
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: 14550385

Gnps: CCMSLIB00000845149

Zinc: ZINC000014637754

Nmrshiftdb2: 60064513

Chembl: CHEMBL469632

CPRiL: 410816

SMILES: O1CC=Cc(c2)c1cc(c23)occ(c3=O)-c4ccccc4

Level: 1

Mol. Weight: 352.34 g/mol

SMILES: O=c1ccoc(c12)cc3c(c2)C=CCO3

Level: 0

Mol. Weight: 352.34 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 352.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.97
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.960
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 0.16

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.970
Plasma Protein Binding: 74.91
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: Inhibitor
CYP 2C9 Substrate: Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 4.180
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 1.890
Biodegradation: Safe
Carcinogenesis: Toxic
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 1.710
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 6.220
Micronucleos: Toxic
NR-AhR: Toxic
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Toxic
NR-ER-LBD: Toxic
NR-GR: Toxic
NR-PPAR-gamma: Safe
NR-TR: Toxic
T. Pyriformis: 0.860
Rat (Acute): 2.600
Rat (Chronic Oral): 2.700
Fathead Minnow: 4.770
Respiratory Disease: Toxic
Skin Sensitisation: Toxic
SR-ARE: Toxic
SR-ATAD5: Toxic
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 497.810
Hydration Free Energy: -11.740
Log(D) at pH=7.4: 4.170
Log(P): 4.07
Log S: -5.64
Log(Vapor Pressure): -9.47
Melting Point: 267.14
pKa Acid: 6.19
pKa Basic: 5.29

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.9423
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.9423
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.9093
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.9093
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.9044
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.9044
IOMT 3	Q06YR3	Q06YR3_MEDTR	Medicago truncatula	4	0.9011
IOMT 3	Q06YR3	Q06YR3_MEDTR	Medicago truncatula	4	0.9011
Lactoperoxidase	A0A452E9Y6	PERL_CAPHI	Capra hircus	3	0.8912
Lactoperoxidase	A0A452E9Y6	PERL_CAPHI	Capra hircus	3	0.8912
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	5	0.8879
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	5	0.8879
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8840
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8840
L-lactate dehydrogenase A chain	P04642	LDHA_RAT	Rattus norvegicus	3	0.8808
L-lactate dehydrogenase A chain	P04642	LDHA_RAT	Rattus norvegicus	3	0.8808
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.8797
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.8797
Protein BRASSINOSTEROID INSENSITIVE 1	O22476	BRI1_ARATH	Arabidopsis thaliana	4	0.8762
Protein BRASSINOSTEROID INSENSITIVE 1	O22476	BRI1_ARATH	Arabidopsis thaliana	4	0.8762
Na(+):neurotransmitter symporter (Snf family)	O67854	O67854_AQUAE	Aquifex aeolicus	3	0.8756
Na(+):neurotransmitter symporter (Snf family)	O67854	O67854_AQUAE	Aquifex aeolicus	3	0.8756
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	3	0.8627
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	3	0.8627
Beta-2-microglobulin	P61769	B2MG_HUMAN	Homo sapiens	3	0.8574
Beta-2-microglobulin	P61769	B2MG_HUMAN	Homo sapiens	3	0.8574
Protein BRASSINOSTEROID INSENSITIVE 1	O22476	BRI1_ARATH	Arabidopsis thaliana	4	0.8512
Protein BRASSINOSTEROID INSENSITIVE 1	O22476	BRI1_ARATH	Arabidopsis thaliana	4	0.8512
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8496
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8496
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8472
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8472
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	3	0.8469
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	3	0.8469
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8446
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8446
Serine/threonine-protein kinase 24	Q9Y6E0	STK24_HUMAN	Homo sapiens	3	0.8434
Serine/threonine-protein kinase 24	Q9Y6E0	STK24_HUMAN	Homo sapiens	3	0.8434
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.8284
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.8284
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.8253
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.8253
Tyrosine-protein kinase SYK	P43405	KSYK_HUMAN	Homo sapiens	3	0.8179
Tyrosine-protein kinase SYK	P43405	KSYK_HUMAN	Homo sapiens	3	0.8179
F420-dependent NADP reductase	O29370	FNO_ARCFU	Archaeoglobus fulgidus	4	0.8132
F420-dependent NADP reductase	O29370	FNO_ARCFU	Archaeoglobus fulgidus	4	0.8132
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.8123
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.8123
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	3	0.8110
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	3	0.8110
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.8103
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.8103
Biphenyl-2,3-diol 1,2-dioxygenase	P17297	BPHC_PSES1	Pseudomonas sp	3	0.8077
Biphenyl-2,3-diol 1,2-dioxygenase	P17297	BPHC_PSES1	Pseudomonas sp	3	0.8077
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.8061
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.8061
TetR family transcriptional regulator	Q58L87	Q58L87_MYCSM	Mycolicibacterium smegmatis	3	0.8057
TetR family transcriptional regulator	Q58L87	Q58L87_MYCSM	Mycolicibacterium smegmatis	3	0.8057
Dipeptidyl peptidase 4	P27487	DPP4_HUMAN	Homo sapiens	3	0.8019
Dipeptidyl peptidase 4	P27487	DPP4_HUMAN	Homo sapiens	3	0.8019
Protein BRASSINOSTEROID INSENSITIVE 1	O22476	BRI1_ARATH	Arabidopsis thaliana	4	0.7955
Protein BRASSINOSTEROID INSENSITIVE 1	O22476	BRI1_ARATH	Arabidopsis thaliana	4	0.7955
Proton-gated ion channel	Q7NDN8	GLIC_GLOVI	Gloeobacter violaceus	3	0.7813
Proton-gated ion channel	Q7NDN8	GLIC_GLOVI	Gloeobacter violaceus	3	0.7813
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7757
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7757
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7737
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7737
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7686
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7686
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7684
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7684
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	3	0.7680
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	3	0.7680
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7674
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7674
Steroid C26-monooxygenase	P9WPP1	CP125_MYCTU	Mycobacterium tuberculosis	3	0.7593
Steroid C26-monooxygenase	P9WPP1	CP125_MYCTU	Mycobacterium tuberculosis	3	0.7593
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.7559
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.7559
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7537
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7537
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7500
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7500
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7465
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7465
Beta-elicitin cinnamomin	P15569	ELIB_PHYCI	Phytophthora cinnamomi	3	0.7463
Beta-elicitin cinnamomin	P15569	ELIB_PHYCI	Phytophthora cinnamomi	3	0.7463
Biphenyl-2,3-diol 1,2-dioxygenase	P17297	BPHC_PSES1	Pseudomonas sp	3	0.7452
Biphenyl-2,3-diol 1,2-dioxygenase	P17297	BPHC_PSES1	Pseudomonas sp	3	0.7452
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7444
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7444
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.7370
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.7370
4-hydroxyphenylacetate 3-monooxygenase	Q8YHT7	Q8YHT7_BRUME	Brucella melitensis biotype 1	2	0.7343
4-hydroxyphenylacetate 3-monooxygenase	Q8YHT7	Q8YHT7_BRUME	Brucella melitensis biotype 1	2	0.7343
Nucleoside diphosphate kinase	P15266	NDK_MYXXA	Myxococcus xanthus	3	0.7317
Nucleoside diphosphate kinase	P15266	NDK_MYXXA	Myxococcus xanthus	3	0.7317
Serine/threonine-protein kinase 10	O94804	STK10_HUMAN	Homo sapiens	3	0.7268
Serine/threonine-protein kinase 10	O94804	STK10_HUMAN	Homo sapiens	3	0.7268
Lactoperoxidase	P80025	PERL_BOVIN	Bos taurus	3	0.7253
Lactoperoxidase	P80025	PERL_BOVIN	Bos taurus	3	0.7253
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	3	0.7245
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	3	0.7245
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7228
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7228
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7220
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7220
Lysozyme C II	P11941	LYSC2_ONCMY	Oncorhynchus mykiss	3	0.7211
Lysozyme C II	P11941	LYSC2_ONCMY	Oncorhynchus mykiss	3	0.7211
Aurora kinase A	O14965	AURKA_HUMAN	Homo sapiens	3	0.7206
Aurora kinase A	O14965	AURKA_HUMAN	Homo sapiens	3	0.7206
Lethal(3)malignant brain tumor-like protein 1	Q9Y468	LMBL1_HUMAN	Homo sapiens	3	0.7180
Lethal(3)malignant brain tumor-like protein 1	Q9Y468	LMBL1_HUMAN	Homo sapiens	3	0.7180
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7179
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7179
Alpha-ketoglutarate-dependent dioxygenase FTO	Q9C0B1	FTO_HUMAN	Homo sapiens	3	0.7178
Alpha-ketoglutarate-dependent dioxygenase FTO	Q9C0B1	FTO_HUMAN	Homo sapiens	3	0.7178
1-deoxy-D-xylulose 5-phosphate reductoisomerase	P45568	DXR_ECOLI	Escherichia coli	2	0.7165
1-deoxy-D-xylulose 5-phosphate reductoisomerase	P45568	DXR_ECOLI	Escherichia coli	2	0.7165
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	2	0.7157
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	2	0.7157
Gag-Pol polyprotein	P03367	POL_HV1BR	Human immunodeficiency virus type 1 group M subtype B	3	0.7147
Gag-Pol polyprotein	P03367	POL_HV1BR	Human immunodeficiency virus type 1 group M subtype B	3	0.7147
Biphenyl-2,3-diol 1,2-dioxygenase	P17297	BPHC_PSES1	Pseudomonas sp	3	0.7143
Biphenyl-2,3-diol 1,2-dioxygenase	P17297	BPHC_PSES1	Pseudomonas sp	3	0.7143
Serine/threonine-protein kinase Chk2	O96017	CHK2_HUMAN	Homo sapiens	3	0.7115
Serine/threonine-protein kinase Chk2	O96017	CHK2_HUMAN	Homo sapiens	3	0.7115
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7084
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7084
Glucose-1-phosphate thymidylyltransferase	Q9HU22	Q9HU22_PSEAE	Pseudomonas aeruginosa	3	0.7078
Glucose-1-phosphate thymidylyltransferase	Q9HU22	Q9HU22_PSEAE	Pseudomonas aeruginosa	3	0.7078
Ketimine reductase mu-crystallin	O54983	CRYM_MOUSE	Mus musculus	2	0.7028
Ketimine reductase mu-crystallin	O54983	CRYM_MOUSE	Mus musculus	2	0.7028
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	3	0.7009
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	3	0.7009
Isoflavone-7-O-methyltransferase 8	O24529	7OMT8_MEDSA	Medicago sativa	5	0.7003
Isoflavone-7-O-methyltransferase 8	O24529	7OMT8_MEDSA	Medicago sativa	5	0.7003

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