Feruloyl sulphate - Compound Card

Feruloyl sulphate

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Feruloyl sulphate

Structure
Zoomed Structure
  • Family: Plantae - Cyperaceae
  • Kingdom: Plantae
  • Class: Phenolic
    • Subclass: Phenolic Sulphate
Canonical Smiles COc1cc(C=CC(=O)OS(=O)(=O)[O-])ccc1O
InChI InChI=1S/C10H10O7S/c1-16-9-6-7(2-4-8(9)11)3-5-10(12)17-18(13,14)15/h2-6,11H,1H3,(H,13,14,15)/p-1
InChIKey ZYGYZTAOBGOGLM-UHFFFAOYSA-M
Formula C10H9O7S-
HBA 7
HBD 1
MW 273.24
Rotatable Bonds 4
TPSA 112.96
LogP 0.42
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 18
Formal Charge -1
Fraction CSP3 0.1
Exact Mass 273.01
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cyperus alternifolius Cyperaceae Plantae 4611

Showing of synonyms

  • Farrag A.R.H, Abdallah H.M.I, et al. (2019). Antiulcer activity of Cyperus alternifolius in relation to its UPLC-MS metabolite fingerprint: A mechanistic study. Phytomedicine : international journal of phytotherapy and phytopharmacology, 2019, 62, 152970. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 273.24 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.47
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.980
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.28

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.900
Plasma Protein Binding
45.54
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-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
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.030
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Toxic
Bee
Safe
Bioconcentration Factor
1.270
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.910
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.490
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
6.770
Rat (Acute)
2.040
Rat (Chronic Oral)
2.330
Fathead Minnow
3.860
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
349.800
Hydration Free Energy
-6.880
Log(D) at pH=7.4
-0.730
Log(P)
0.71
Log S
-1.5
Log(Vapor Pressure)
-7.8
Melting Point
118.31
pKa Acid
3.86
pKa Basic
1.45
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9515
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.9452
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 3 0.9356
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.9231
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.9208
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.9062
histidine kinase O32393 O32393_ARTPT Arthrospira platensis 3 0.8996
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8959
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 4 0.8915
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8876
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8855
Thymidine phosphorylase Q7CP66 TYPH_SALTY Salmonella typhimurium 3 0.8816
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8812
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.8776
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.8753
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8694
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8690
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8661
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.8529
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.8522
Nucleoside diphosphate kinase Q5UQL3 NDK_MIMIV Acanthamoeba polyphaga mimivirus 3 0.8403
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.8330
Caffeic acid O-methyltransferase Q9ZTU2 Q9ZTU2_LOLPR Lolium perenne 4 0.8273
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase O67060 ISPE_AQUAE Aquifex aeolicus 3 0.8268
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 3 0.8261
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.8240
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8229
dTDP-4-dehydrorhamnose 3,5-epimerase A0A6L7H6N0 A0A1S0QLH9_BACAN Bacillus anthracis 4 0.8110
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.8102
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.8095
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.8008
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8003
Tyrosine-protein kinase JAK3 P52333 JAK3_HUMAN Homo sapiens 3 0.7917
Metallophosphoesterase A3DJ38 A3DJ38_HUNT2 Clostridium thermocellum 3 0.7911
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7894
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.7874
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7855
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7755
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7747
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.7725
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.7709
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7690
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7678
tRNA (cytidine-2'-O-)-methyltransferase TrmJ Q4JB16 TRMJ_SULAC Sulfolobus acidocaldarius 4 0.7673
Valacyclovir hydrolase Q86WA6 BPHL_HUMAN Homo sapiens 3 0.7673
Orotidine 5'-phosphate decarboxylase Q5L0U0 PYRF_GEOKA Geobacillus kaustophilus 3 0.7663
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7647
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7629
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 3 0.7599
Eukaryotic translation initiation factor 4E type 2 O60573 IF4E2_HUMAN Homo sapiens 4 0.7563
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 3 0.7545
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7512
Mevalonate kinase P17256 KIME_RAT Rattus norvegicus 3 0.7459
Copper-transporting ATPase 1 Q04656 ATP7A_HUMAN Homo sapiens 3 0.7455
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7454
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta P78356 PI42B_HUMAN Homo sapiens 3 0.7442
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 3 0.7432
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7425
N-terminal acetyltransferase A complex subunit NAT1 P12945 NAT1_YEAST Saccharomyces cerevisiae 3 0.7416
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 2 0.7411
RNA polymerase sigma factor SigA Q5SKW1 Q5SKW1_THET8 Thermus thermophilus 3 0.7403
Peptide deformylase 1B, chloroplastic/mitochondrial Q9FUZ2 DEF1B_ARATH Arabidopsis thaliana 3 0.7402
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7400
Nucleoside permease Q9KPL5 Q9KPL5_VIBCH Vibrio cholerae serotype O1 3 0.7383
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7381
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7376
Threonine--tRNA ligase P0A8M3 SYT_ECOLI Escherichia coli 3 0.7375
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7374
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 2 0.7367
5-formaminoimidazole-4-carboxamide-1-(beta)-D-ribofuranosyl 5'-monophosphate synthetase Q8U0R7 PURP_PYRFU Pyrococcus furiosus 3 0.7363
16S rRNA (adenine(1408)-N(1))-methyltransferase A8C927 NPMA_ECOLX Escherichia coli 3 0.7359
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7352
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7352
UTP-monosaccharide-1-phosphate uridylyltransferase D3G6S4 D3G6S4_LEIMA Leishmania major 3 0.7336
3-hydroxyanthranilate 3,4-dioxygenase Q1LCS4 3HAO_CUPMC Cupriavidus metallidurans 2 0.7336
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7332
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7326
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7325
Histone-lysine N-methyltransferase EHMT2 Q96KQ7 EHMT2_HUMAN Homo sapiens 3 0.7315
Histone-lysine N-methyltransferase EHMT1 Q9H9B1 EHMT1_HUMAN Homo sapiens 3 0.7301
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7297
Histone-lysine N-methyltransferase, H3 lysine-9 specific SUVH4 Q8GZB6 SUVH4_ARATH Arabidopsis thaliana 3 0.7284
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7281
3',5'-cyclic-AMP phosphodiesterase 4B Q07343 PDE4B_HUMAN Homo sapiens 3 0.7280
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7277
Universal stress protein family protein, putative A0QYW6 A0QYW6_MYCS2 Mycolicibacterium smegmatis155) 3 0.7274
Histone-lysine N-methyltransferase EHMT1 Q9H9B1 EHMT1_HUMAN Homo sapiens 3 0.7271
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 2 0.7270
Peroxidase C1A P00433 PER1A_ARMRU Armoracia rusticana 2 0.7259
Uncharacterized protein YML079W Q03629 YMH9_YEAST Saccharomyces cerevisiae 2 0.7255
Avidin P02701 AVID_CHICK Gallus gallus 3 0.7250
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7248
Histone-lysine N-methyltransferase 2A Q03164 KMT2A_HUMAN Homo sapiens 3 0.7240
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7240
Tyrosine-protein kinase ABL1 P00519 ABL1_HUMAN Homo sapiens 3 0.7239
Histone-lysine N-methyltransferase 2C Q8NEZ4 KMT2C_HUMAN Homo sapiens 3 0.7221
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7220
Metallophosphoesterase MPPED2 B1WBP0 MPPD2_RAT Rattus norvegicus 3 0.7200
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7200
Poly(A) polymerase, putative Q381M1 Q381M1_TRYB2 Trypanosoma brucei brucei 4 0.7199
Precorrin-3 methylase O68097 O68097_RHOCA Rhodobacter capsulatus 3 0.7199
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 2 0.7198
Diamine acetyltransferase 1 P21673 SAT1_HUMAN Homo sapiens 2 0.7198
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7197
Single-strand selective monofunctional uracil DNA glycosylase Q9YGN6 SMUG1_XENLA Xenopus laevis 3 0.7195
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7193
Acetylglutamate kinase Q9HTN2 ARGB_PSEAE Pseudomonas aeruginosa 4 0.7183
Inosine-5'-monophosphate dehydrogenase P50097 IMDH_TRIFO Tritrichomonas foetus 3 0.7183
DNA (cytosine-5)-methyltransferase 3A O88508 DNM3A_MOUSE Mus musculus 3 0.7178
DNA-binding transcriptional dual regulator CRP P0ACJ8 CRP_ECOLI Escherichia coli 3 0.7175
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7172
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7160
Histone-lysine N-methyltransferase EHMT1 Q9H9B1 EHMT1_HUMAN Homo sapiens 3 0.7155
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7153
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7136
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7136
Cyclic GMP-AMP phosphodiesterase SMPDL3A Q92484 ASM3A_HUMAN Homo sapiens 2 0.7131
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7129
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7127
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7127
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7118
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7118
Gentisate 1,2-dioxygenase Q67FT0 Q67FT0_PSESE Pseudaminobacter salicylatoxidans 2 0.7111
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 2 0.7110
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7106
Elongation factor 1-alpha P02994 EF1A_YEAST Saccharomyces cerevisiae 4 0.7105
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 2 0.7105
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7102
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7098
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 4 0.7094
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 3 0.7094
3-hydroxy-3-methylglutaryl-coenzyme A reductase P04035 HMDH_HUMAN Homo sapiens 3 0.7081
Histone-lysine N-methyltransferase EHMT1 Q9H9B1 EHMT1_HUMAN Homo sapiens 3 0.7080
Purine nucleoside phosphorylase DeoD-type B1JL34 DEOD_YERPY Yersinia pseudotuberculosis serotype O:3 2 0.7070
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7069
Serine/threonine-protein kinase toxin HipA P23874 HIPA_ECOLI Escherichia coli 2 0.7063
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7060
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7060
Uridine phosphorylase P0A1F6 UDP_SALTY Salmonella typhimurium 3 0.7059
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7056
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7053
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 2 0.7051
Uracil-DNA glycosylase P20536 UNG_VACCC Vaccinia virus 3 0.7042
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7041
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7040
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7036
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7034
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 2 0.7032
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7031
Protocatechuate 3,4-dioxygenase beta chain P00437 PCXB_PSEPU Pseudomonas putida 2 0.7029
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 2 0.7027
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7020
Prostaglandin F2a synthase Q8I6L9 Q8I6L9_TRYCR Trypanosoma cruzi 2 0.7018
Nucleoside diphosphate kinase A 2 P52175 NDKA2_BOVIN Bos taurus 3 0.7012
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 2 0.7008
DNA polymerase I, thermostable P19821 DPO1_THEAQ Thermus aquaticus 4 0.7007
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 3 0.7007
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7007
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 2 0.7003
Pantothenate kinase P9WPA7 COAA_MYCTU Mycobacterium tuberculosis 3 0.7002
Uridine phosphorylase Q9KT71 Q9KT71_VIBCH Vibrio cholerae serotype O1 3 0.7001
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7001

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