Drypearmoracein A - Compound Card

Drypearmoracein A

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Drypearmoracein A

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Phenolic
Canonical Smiles OCC(C(C(/C=C(/C(=O)O)\Cc1ccccc1)O)O)O
InChI InChI=1S/C14H18O6/c15-8-12(17)13(18)11(16)7-10(14(19)20)6-9-4-2-1-3-5-9/h1-5,7,11-13,15-18H,6,8H2,(H,19,20)/b10-7+
InChIKey ZYSLTUAGDIMLQK-JXMROGBWSA-N
Formula C14H18O6
HBA 5
HBD 5
MW 282.29
Rotatable Bonds 7
TPSA 118.22
LogP -0.68
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.36
Exact Mass 282.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Drypetes armoracia Euphorbiaceae Plantae 3703

Showing of synonyms

  • Wandji J, Tillequin F, et al. (2003). Phenolic constituents from Drypetes armoracia.. Phytochemistry,2003, 63(4), 453-456. [View] [PubMed]
Pubchem: 11822084
Nmrshiftdb2: 60076104

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 282.29 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.23
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.600
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.4

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.510
Plasma Protein Binding
14.19
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
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
3.620
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-2.000
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.140
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
2.470
Micronucleos
Safe
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
0.300
Rat (Acute)
1.690
Rat (Chronic Oral)
3.350
Fathead Minnow
4.090
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
410.000
Hydration Free Energy
-13.190
Log(D) at pH=7.4
-2.790
Log(P)
-0.1
Log S
-1.37
Log(Vapor Pressure)
-10.29
Melting Point
118.46
pKa Acid
3.63
pKa Basic
6.39
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.9261
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8802
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8755
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 4 0.8744
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.8669
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8481
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8412
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase B1MKD5 B1MKD5_MYCA9 Mycobacteroides abscessus 3 0.8406
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8380
Snake venom metalloproteinase atrolysin-D P15167 VM1AD_CROAT Crotalus atrox 3 0.8270
Methionine aminopeptidase P0AE18 MAP1_ECOLI Escherichia coli 3 0.8225
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8219
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 3 0.8196
Shikimate dehydrogenase (NADP(+)) P56119 AROE_HELPY Helicobacter pylori 3 0.8182
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 3 0.8180
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 2 0.8072
Acidic phospholipase A2 3 P60045 PA2A3_NAJSG Naja sagittifera 3 0.8003
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7971
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7948
Non-receptor tyrosine-protein kinase TYK2 P29597 TYK2_HUMAN Homo sapiens 3 0.7942
Pyridoxal kinase, putative C4LVZ4 C4LVZ4_ENTHI Entamoeba histolytica 3 0.7937
Predicted acetyltransferase Q97ML2 Q97ML2_CLOAB Clostridium acetobutylicum 3 0.7899
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7849
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 3 0.7825
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7815
Non-receptor tyrosine-protein kinase TYK2 P29597 TYK2_HUMAN Homo sapiens 3 0.7753
Nucleoside diphosphate kinase P15266 NDK_MYXXA Myxococcus xanthus 3 0.7750
Gag-Pol polyprotein P03369 POL_HV1A2 Human immunodeficiency virus type 1 group M subtype B 3 0.7749
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7738
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7708
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7650
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7554
Purine nucleoside phosphorylase DeoD-type Q5EEL8 DEOD_BACCE Bacillus cereus 3 0.7545
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 3 0.7538
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7504
Adenylate cyclase 2 A0A2U2H3Y1 A0A384LKY8_YERPE Yersinia pestis 3 0.7498
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7474
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7438
Cytosol aminopeptidase P00727 AMPL_BOVIN Bos taurus 2 0.7385
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7379
Caffeoyl-CoA O-methyltransferase Q40313 CAMT_MEDSA Medicago sativa 3 0.7377
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 3 0.7347
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 2 0.7344
Protocatechuate 3,4-dioxygenase beta chain P00437 PCXB_PSEPU Pseudomonas putida 2 0.7341
[LysW]-aminoadipate kinase O50147 LYSZ_THET2 Thermus thermophilus 3 0.7332
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7330
Metallo-beta-lactamase type 2 C7C422 BLAN1_KLEPN Klebsiella pneumoniae 2 0.7306
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7305
Ferric enterobactin-binding periplasmic protein FepB P0AEL6 FEPB_ECOLI Escherichia coli 3 0.7297
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7296
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 2 0.7291
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 3 0.7288
Purine nucleoside phosphorylase DeoD-type Q5EEL8 DEOD_BACCE Bacillus cereus 3 0.7283
Lethal factor P15917 LEF_BACAN Bacillus anthracis 3 0.7282
Class B acid phosphatase Q540U1 APHA_SALTM Salmonella typhimurium 2 0.7281
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7280
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7244
Pantothenate kinase P9WPA7 COAA_MYCTU Mycobacterium tuberculosis 3 0.7242
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7240
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7230
Ectonucleoside triphosphate diphosphohydrolase I Q5ZUA2 Q5ZUA2_LEGPH Legionella pneumophila subsp. pneumophila 3 0.7220
L-lactate dehydrogenase Q27743 LDH_PLAFD Plasmodium falciparum 2 0.7220
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7219
Multidrug efflux pump subunit AcrB P31224 ACRB_ECOLI Escherichia coli 3 0.7210
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7193
Protocatechuate 3,4-dioxygenase beta chain P00437 PCXB_PSEPU Pseudomonas putida 2 0.7182
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7178
AcsD Q93AT8 Q93AT8_DICCH Dickeya chrysanthemi 3 0.7173
Pantothenate kinase P9WPA7 COAA_MYCTU Mycobacterium tuberculosis 3 0.7168
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 2 0.7161
F420-dependent methylenetetrahydromethanopterin dehydrogenase P94951 MTD_METKA Methanopyrus kandleri 2 0.7152
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7151
1-deoxy-D-xylulose 5-phosphate reductoisomerase P45568 DXR_ECOLI Escherichia coli 2 0.7140
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7123
Single-stranded-DNA-specific exonuclease RecJ D0EM60 D0EM60_DEIRD Deinococcus radiodurans 3 0.7114
Vanillate porin OpdK Q9HUR5 Q9HUR5_PSEAE Pseudomonas aeruginosa 2 0.7113
Protocatechuate 3,4-dioxygenase beta chain P00437 PCXB_PSEPU Pseudomonas putida 2 0.7108
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7096
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7094
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7079
M17 leucyl aminopeptidase Q8IL11 Q8IL11_PLAF7 Plasmodium falciparum 2 0.7070
Anthranilate phosphoribosyltransferase P50384 TRPD_SACS2 Saccharolobus solfataricus 2 0.7070
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 2 0.7070
Transcriptional regulator URE2 P23202 URE2_YEAST Saccharomyces cerevisiae 3 0.7070
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.7068
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7049
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 2 0.7049
L-glutamine synthetase Q1QZR8 Q1QZR8_CHRSD Chromohalobacter salexigens 3 0.7043
5-methylthioadenosine/S-adenosylhomocysteine deaminase Q7NZ90 Q7NZ90_CHRVO Chromobacterium violaceum 3 0.7036
Cysteine synthase 1 P47998 CYSK1_ARATH Arabidopsis thaliana 3 0.7034
Phenylpyruvate C(3)-methyltransferase Q643C8 MPPJ_STRHY Streptomyces hygroscopicus 3 0.7031
Prostaglandin F2a synthase Q8I6L9 Q8I6L9_TRYCR Trypanosoma cruzi 2 0.7029
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7028
Anthranilate phosphoribosyltransferase P50384 TRPD_SACS2 Saccharolobus solfataricus 2 0.7026
Carbonic anhydrase 4 Q64444 CAH4_MOUSE Mus musculus 2 0.7019
dTDP-fucosamine acetyltransferase Q8FBQ3 WECD_ECOL6 Escherichia coli O6:H1 3 0.7012
Bis(5'-adenosyl)-triphosphatase P49789 FHIT_HUMAN Homo sapiens 2 0.7004

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