Phyllagallin D4 - Compound Card

Phyllagallin D4

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Phyllagallin D4

Structure
Zoomed Structure
  • Family: Plantae - Tamaricaceae
  • Kingdom: Plantae
  • Class: Tannin
    • Subclass: Gallotannin
Canonical Smiles OCC1OC2OC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)OC4C(OC(=O)c5cc(Oc6c(C(=O)OC2C(C1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c6O)O)c(O)c(c5)O)OC(C(C4OC(=O)c1cc(O)c(c(c1)O)O)O)CO)c(c(c3)O)O
InChI InChI=1S/C54H44O36/c55-11-29-37(71)43(85-47(75)13-1-19(57)31(65)20(58)2-13)45-53(83-29)89-49(77)15-5-23(61)33(67)27(7-15)82-42-18(10-26(64)36(70)40(42)74)52(80)88-46-44(86-48(76)14-3-21(59)32(66)22(60)4-14)38(72)30(12-56)84-54(46)90-50(78)16-6-24(62)34(68)28(8-16)81-41-17(51(79)87-45)9-25(63)35(69)39(41)73/h1-10,29-30,37-38,43-46,53-74H,11-12H2
InChIKey QNOCZQXFNUHLGD-UHFFFAOYSA-N
Formula C54H44O36
HBA 36
HBD 20
MW 1268.91
Rotatable Bonds 6
TPSA 599.32
LogP 0.25
Number Rings 9
Number Aromatic Rings 6
Heavy Atom Count 90
Formal Charge 0
Fraction CSP3 0.22
Exact Mass 1268.16
Number of Lipinski Rule Violations 3
# 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]
Pubchem: 162817065
Nmrshiftdb2: 70060298

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC3=O)C2OC(=O)c(ccc4)cc4Oc(cccc5)c5C(=O)OC(C(CCO6)OC(=O)c7ccccc7)C6OC(=O)c(ccc8)cc8Oc(c39)cccc9

Level: 2

Mol. Weight: 1268.91 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC3=O)C2OC(=O)c(ccc4)cc4Oc(cccc5)c5C(=O)OC(CCCO6)C6OC(=O)c(ccc7)cc7Oc(c38)cccc8

Level: 1

Mol. Weight: 1268.91 g/mol

Structure

SMILES: c1cccc(c12)Oc3cc(ccc3)C(=O)OC4C(CCCO4)OC(=O)c5c(cccc5)Oc6cc(ccc6)C(=O)OC7C(OC2=O)CCCO7

Level: 0

Mol. Weight: 1268.91 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1268.91 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.31
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
18197569224.56
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
2378207694497.91

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.17
Plasma Protein Binding
-12.01
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
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
Inhibitor

Excretion

Clearance
10.39
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-55311732241.58
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-22585.22
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
4.05
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
-4316332555727475.0
Rat (Acute)
2.7
Rat (Chronic Oral)
9258153.15
Fathead Minnow
5448456461368.93
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
485467721027424.0
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-269871621.55
Log(P)
-31415.63
Log S
-8.2
Log(Vapor Pressure)
-15986212725725.867
Melting Point
-4852974.98
pKa Acid
-116484772953.11
pKa Basic
-937116005.91
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8775
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8775
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8554
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8554
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.8419
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.8419
Avidin P02701 AVID_CHICK Gallus gallus 3 0.8086
Avidin P02701 AVID_CHICK Gallus gallus 3 0.8086
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 4 0.8063
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 4 0.8063
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8002
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8002
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7835
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7835
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7465
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7465
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7176
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7176
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7068
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7068
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7042
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7042

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