P-galloyl-O-galloyl - Compound Card

P-galloyl-O-galloyl

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P-galloyl-O-galloyl

Structure
Zoomed Structure
  • Family: Plantae - Tamaricaceae
  • Kingdom: Plantae
  • Class: Tannin
    • Subclass: Hydrolyzable Tannin
Canonical Smiles O=C(c1cc(O)c(c(c1)O)Oc1c(cc(c(c1O)O)O)C(=O)C(C)C)C(C)C
InChI InChI=1S/C20H22O8/c1-8(2)15(24)10-5-13(22)20(14(23)6-10)28-19-11(16(25)9(3)4)7-12(21)17(26)18(19)27/h5-9,21-23,26-27H,1-4H3
InChIKey SNZUAEGZWMRHRS-UHFFFAOYSA-N
Formula C20H22O8
HBA 8
HBD 5
MW 390.39
Rotatable Bonds 6
TPSA 144.52
LogP 3.68
Number Rings 2
Number Aromatic Rings 2
Heavy Atom Count 28
Formal Charge 0
Fraction CSP3 0.3
Exact Mass 390.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Tamarix aphylla Tamaricaceae Plantae 189786

Showing of synonyms

  • Orabi MA, Yoshimura M, et al. (2015). Ellagitannins, gallotannins, and gallo-ellagitannins from the galls of Tamarix aphylla. Fitoterapia,2015,104,55-63. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1Oc2ccccc2

Level: 1

Mol. Weight: 390.39 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 390.39 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.56
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.28
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.93
Plasma Protein Binding
77.78
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
11.84
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.03
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.99
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.13
Micronucleos
Toxic
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
0.86
Rat (Acute)
2.53
Rat (Chronic Oral)
3.55
Fathead Minnow
4.31
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
495.93
Hydration Free Energy
-9.27
Log(D) at pH=7.4
1.85
Log(P)
2.92
Log S
-5.41
Log(Vapor Pressure)
-7.29
Melting Point
216.44
pKa Acid
4.61
pKa Basic
7.52
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.9376
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.9332
HTH-type transcriptional regulator QacR P0A0N3 QACR_STAAM Staphylococcus aureus 3 0.9120
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.8793
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.8757
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 3 0.8401
Casein kinase I isoform gamma-3 Q9Y6M4 KC1G3_HUMAN Homo sapiens 4 0.8317
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8191
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8132
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.8073
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8033
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.8025
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.8004
Apoptosis regulator Bcl-2 P10415 BCL2_HUMAN Homo sapiens 3 0.8001
Dihydrofolate reductase P22906 DYR_CANAX Candida albicans 4 0.7811
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7790
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7743
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7713
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7657
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 4 0.7608
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 3 0.7554
Gag-Pol polyprotein P04584 POL_HV2RO Human immunodeficiency virus type 2 subtype A 4 0.7535
Proliferating cell nuclear antigen P12004 PCNA_HUMAN Homo sapiens 3 0.7524
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7495
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7440
Uridine phosphorylase Q5XA29 Q5XA29_STRP6 Streptococcus pyogenes serotype M6 4 0.7438
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7402
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7357
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7335
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 4 0.7306
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7288
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7284
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7265
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 5 0.7201
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7177
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7156
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7141
Protoporphyrinogen oxidase P50336 PPOX_HUMAN Homo sapiens 3 0.7099
Uridine phosphorylase P0A1F6 UDP_SALTY Salmonella typhimurium 4 0.7075
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.7073
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7068
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7068
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7060
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7052
Tryptophan--tRNA ligase Q9PIB4 SYW_CAMJE Campylobacter jejuni subsp. jejuni serotype O:2 4 0.7038
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 4 0.7030
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7026
Dihydrofolate reductase type 1 from Tn4003 P13955 DYRA_STAAU Staphylococcus aureus 3 0.7021

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