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Parietinic acid

Family: Plantae - Leguminosae/Fabaceae
Kingdom: Plantae
Class: Quinone
- Subclass: Anthraquinone

Canonical Smiles	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O
InChI	InChI=1S/C16H10O7/c1-23-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-6(16(21)22)3-10(12)17/h2-5,17-18H,1H3,(H,21,22)
InChIKey	HEULMVKOOVHXME-UHFFFAOYSA-N
Formula	C₁₆H₁₀O₇
HBA	6
HBD	3
MW	314.25
Rotatable Bonds	2
TPSA	121.13
LogP	1.58
Number Rings	3
Number Aromatic Rings	2
Heavy Atom Count	23
Formal Charge	0
Fraction CSP3	0.06
Exact Mass	314.04
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Senna Didymobotrya	Leguminosae/Fabaceae	Plantae	72401

Showing of synonyms

Alemayehu G, Abegaz B, et al. (1989). Quinones of Senna Didymobotrya.. Bulletin of the Chemical Society of Ethiopia,1989,3(1),37-40. [View] [PubMed]

Pubchem: 11507907

Cas: 17636-18-9

Gnps: CCMSLIB00005719072

Zinc: ZINC000014775188

Chebi: 144288

Nmrshiftdb2: 60063974

Comptox: DTXSID10467781

No compound-protein relationship available.

SMILES: c1cccc(c12)C(=O)c3c(C2=O)cccc3

Level: 0

Mol. Weight: 314.25 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.21
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -5.050
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.87

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.070
Plasma Protein Binding: 62.5
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-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: 10.160
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: 0.460
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.950
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.240
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: 4.920
Rat (Acute): 2.220
Rat (Chronic Oral): 3.380
Fathead Minnow: 3.910
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 465.110
Hydration Free Energy: -10.250
Log(D) at pH=7.4: 0.020
Log(P): 3.49
Log S: -4.25
Log(Vapor Pressure): -8.78
Melting Point: 251.65
pKa Acid: 6.7
pKa Basic: 3.08

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.9369
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.9369
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	4	0.9286
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	4	0.9286
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.9231
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.9231
Fibroblast growth factor receptor 1	P11362	FGFR1_HUMAN	Homo sapiens	3	0.9191
Fibroblast growth factor receptor 1	P11362	FGFR1_HUMAN	Homo sapiens	3	0.9191
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9182
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9182
Alpha-ketoglutarate-dependent dioxygenase FTO	Q9C0B1	FTO_HUMAN	Homo sapiens	3	0.9106
Alpha-ketoglutarate-dependent dioxygenase FTO	Q9C0B1	FTO_HUMAN	Homo sapiens	3	0.9106
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9099
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9099
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.9091
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.9091
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.9043
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.9043
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	3	0.8901
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	3	0.8901
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.8777
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.8777
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8756
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8756
Tetracycline repressor protein class H	P51561	TETR8_PASMD	Pasteurella multocida	3	0.8638
Tetracycline repressor protein class H	P51561	TETR8_PASMD	Pasteurella multocida	3	0.8638
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.8619
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.8619
Carbonic anhydrase 12	O43570	CAH12_HUMAN	Homo sapiens	3	0.8609
Carbonic anhydrase 12	O43570	CAH12_HUMAN	Homo sapiens	3	0.8609
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8592
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8592
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.8544
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.8544
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.8526
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.8526
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	3	0.8489
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	3	0.8489
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8474
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8474
Toxoflavin degrading enzyme	E3SET7	E3SET7_PAEPO	Paenibacillus polymyxa	3	0.8446
Toxoflavin degrading enzyme	E3SET7	E3SET7_PAEPO	Paenibacillus polymyxa	3	0.8446
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8408
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8408
APH(2'')-Id	O68183	O68183_ENTCA	Enterococcus casseliflavus	4	0.8266
APH(2'')-Id	O68183	O68183_ENTCA	Enterococcus casseliflavus	4	0.8266
3-phosphoinositide-dependent protein kinase 1	O15530	PDPK1_HUMAN	Homo sapiens	4	0.8128
3-phosphoinositide-dependent protein kinase 1	O15530	PDPK1_HUMAN	Homo sapiens	4	0.8128
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8066
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8066
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.8046
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.8046
Casein kinase II subunit alpha	P28523	CSK2A_MAIZE	Zea mays	4	0.8005
Casein kinase II subunit alpha	P28523	CSK2A_MAIZE	Zea mays	4	0.8005
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8001
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8001
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7987
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7987
Nuclear receptor subfamily 4immunitygroup A member 1	P22736	NR4A1_HUMAN	Homo sapiens	3	0.7986
Nuclear receptor subfamily 4immunitygroup A member 1	P22736	NR4A1_HUMAN	Homo sapiens	3	0.7986
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.7929
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.7929
Catechol O-methyltransferase	P22734	COMT_RAT	Rattus norvegicus	3	0.7927
Catechol O-methyltransferase	P22734	COMT_RAT	Rattus norvegicus	3	0.7927
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.7876
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.7876
ADP-ribosyl-[dinitrogen reductase] hydrolase	A7XNI2	A7XNI2_AZOBR	Azospirillum brasilense	3	0.7873
ADP-ribosyl-[dinitrogen reductase] hydrolase	A7XNI2	A7XNI2_AZOBR	Azospirillum brasilense	3	0.7873
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7852
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7852
ActVA 6 protein	Q53908	Q53908_STRCH	Streptomyces coelicolor	4	0.7792
ActVA 6 protein	Q53908	Q53908_STRCH	Streptomyces coelicolor	4	0.7792
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.7683
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.7683
Putative ketoacyl reductase	P16544	ACT3_STRCO	Streptomyces coelicolor / M145)	3	0.7661
Putative ketoacyl reductase	P16544	ACT3_STRCO	Streptomyces coelicolor / M145)	3	0.7661
Vascular endothelial growth factor receptor 2	P35968	VGFR2_HUMAN	Homo sapiens	3	0.7661
Vascular endothelial growth factor receptor 2	P35968	VGFR2_HUMAN	Homo sapiens	3	0.7661
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7476
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7476
Nucleoside diphosphate kinase	A5J299	A5J299_PENVA	Penaeus vannamei	3	0.7444
Nucleoside diphosphate kinase	A5J299	A5J299_PENVA	Penaeus vannamei	3	0.7444
GCN5-related N-acetyltransferase	B1YEL6	B1YEL6_EXIS2	Exiguobacterium sibiricum	3	0.7391
GCN5-related N-acetyltransferase	B1YEL6	B1YEL6_EXIS2	Exiguobacterium sibiricum	3	0.7391
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7377
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7377
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	2	0.7348
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	2	0.7348
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7339
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7339
GCN5-related N-acetyltransferase	B1YEL6	B1YEL6_EXIS2	Exiguobacterium sibiricum	3	0.7337
GCN5-related N-acetyltransferase	B1YEL6	B1YEL6_EXIS2	Exiguobacterium sibiricum	3	0.7337
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7302
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7302
Aklanonic acid methyl ester cyclase AcmA	O52646	DNRD_STRGJ	Streptomyces galilaeus	3	0.7294
Aklanonic acid methyl ester cyclase AcmA	O52646	DNRD_STRGJ	Streptomyces galilaeus	3	0.7294
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7286
Enoyl-ACP reductase	Q9BJJ9	Q9BJJ9_PLAFA	Plasmodium falciparum	3	0.7286
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7286
Enoyl-ACP reductase	Q9BJJ9	Q9BJJ9_PLAFA	Plasmodium falciparum	3	0.7286
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	4	0.7282
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	4	0.7282
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	2	0.7275
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	2	0.7275
Protein ppBat	Q8A8A4	Q8A8A4_BACTN	Bacteroides thetaiotaomicron VPI-5482	3	0.7260
Protein ppBat	Q8A8A4	Q8A8A4_BACTN	Bacteroides thetaiotaomicron VPI-5482	3	0.7260
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	3	0.7239
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	3	0.7239
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	3	0.7224
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	3	0.7224
Non-receptor tyrosine-protein kinase TYK2	P29597	TYK2_HUMAN	Homo sapiens	3	0.7192
Non-receptor tyrosine-protein kinase TYK2	P29597	TYK2_HUMAN	Homo sapiens	3	0.7192
Casein kinase II subunit alpha	P28523	CSK2A_MAIZE	Zea mays	4	0.7171
Casein kinase II subunit alpha	P28523	CSK2A_MAIZE	Zea mays	4	0.7171
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	4	0.7156
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	4	0.7156
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	2	0.7152
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	2	0.7152
CCA-adding enzyme	O28126	CCA_ARCFU	Archaeoglobus fulgidus	2	0.7149
CCA-adding enzyme	O28126	CCA_ARCFU	Archaeoglobus fulgidus	2	0.7149
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	2	0.7144
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	2	0.7144
Focal adhesion kinase 1	Q00944	FAK1_CHICK	Gallus gallus	3	0.7139
Focal adhesion kinase 1	Q00944	FAK1_CHICK	Gallus gallus	3	0.7139
Orotidine 5'-phosphate decarboxylase	O58462	PYRF_PYRHO	Pyrococcus horikoshii	3	0.7131
Orotidine 5'-phosphate decarboxylase	O58462	PYRF_PYRHO	Pyrococcus horikoshii	3	0.7131
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7108
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7108
2-phospho-L-lactate transferase	Q8PVT6	COFD_METMA	Methanosarcina mazei	3	0.7093
2-phospho-L-lactate transferase	Q8PVT6	COFD_METMA	Methanosarcina mazei	3	0.7093
Fibroblast growth factor receptor 2	P21802	FGFR2_HUMAN	Homo sapiens	2	0.7074
Fibroblast growth factor receptor 2	P21802	FGFR2_HUMAN	Homo sapiens	2	0.7074
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	2	0.7046
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	2	0.7046
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7041
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7041
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7031
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7031
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	2	0.7027
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	2	0.7027
Pteridine reductase 1	Q01782	PTR1_LEIMA	Leishmania major	3	0.7011
Pteridine reductase 1	Q01782	PTR1_LEIMA	Leishmania major	3	0.7011
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7006
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7006
Catechol O-methyltransferase	P22734	COMT_RAT	Rattus norvegicus	3	0.7004
Catechol O-methyltransferase	P22734	COMT_RAT	Rattus norvegicus	3	0.7004

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