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Phyllagallin D4
- 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
Phyllagallin D4
No compound-protein relationship available.
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
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
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
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 |