Phyllagallin M1
- Family: Plantae - Tamaricaceae
- Kingdom: Plantae
-
Class: Tannin
- Subclass: Ellagitannin
Canonical Smiles | O[C@@H]1[C@@H](OC2[C@H](C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O)O |
---|---|
InChI | InChI=1S/C41H30O27/c42-14-1-9(2-15(43)24(14)48)37(59)67-35-32(56)41(68-38(60)10-3-16(44)25(49)20(4-10)64-33-13(36(57)58)7-19(47)28(52)31(33)55)65-21-8-63-39(61)11-5-17(45)26(50)29(53)22(11)23-12(40(62)66-34(21)35)6-18(46)27(51)30(23)54/h1-7,21,32,34-35,41-56H,8H2,(H,57,58)/t21?,32-,34+,35?,41-/m0/s1 |
InChIKey | HPQCORAGRLMEDL-LYOPSEMQSA-N |
Formula | C41H30O27 |
HBA | 26 |
HBD | 16 |
MW | 954.66 |
Rotatable Bonds | 7 |
TPSA | 464.41 |
LogP | 1.59 |
Number Rings | 7 |
Number Aromatic Rings | 5 |
Heavy Atom Count | 68 |
Formal Charge | 0 |
Fraction CSP3 | 0.15 |
Exact Mass | 954.1 |
Number of Lipinski Rule Violations | 3 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Tamarix aphylla | Tamaricaceae | Plantae | 189786 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(O3)CC(OC(=O)c4ccccc4)C(OC(=O)c5cccc6)C3COC(=O)c(c7c56)cccc7
Level: 3
Mol. Weight: 954.66 g/mol
SMILES: c1ccccc1C(=O)OC(O2)CC(OC(=O)c3ccccc3)C(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6
Level: 2
Mol. Weight: 954.66 g/mol
SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(O3)CCC(OC(=O)c4cccc5)C3COC(=O)c(c6c45)cccc6
Level: 2
Mol. Weight: 954.66 g/mol
SMILES: c1ccccc1C(=O)OC(O2)CCC(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5
Level: 1
Mol. Weight: 954.66 g/mol
SMILES: c1ccccc1C(=O)OC(CCO2)C(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5
Level: 1
Mol. Weight: 954.66 g/mol
SMILES: c1ccccc1Oc2ccccc2
Level: 1
Mol. Weight: 954.66 g/mol
SMILES: c1cccc(c1c23)C(=O)OCC4C(CCCO4)OC(=O)c2cccc3
Level: 0
Mol. Weight: 954.66 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 954.66 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.58
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 6763.78
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 885023.62
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.74
- Plasma Protein Binding
- 20.63
- 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
- Inhibitor
Excretion
- Clearance
- 8.9
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -20572.86
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.98
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- 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
- -1606269519.92
- Rat (Acute)
- 2.52
- Rat (Chronic Oral)
- 6.18
- Fathead Minnow
- 2027584.76
- 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
- 180648024.81
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -96.9
- Log(P)
- 1.6
- Log S
- -6.1
- Log(Vapor Pressure)
- -5948704.26
- Melting Point
- 359.87
- pKa Acid
- -43317.77
- pKa Basic
- -312.11
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 3 | 0.9474 |
Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 3 | 0.9474 |
Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 3 | 0.9388 |
Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 3 | 0.9388 |
Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.8811 |
Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.8811 |
Dihydropteroate synthase | Q81VW8 | Q81VW8_BACAN | Bacillus anthracis | 3 | 0.8216 |
Dihydropteroate synthase | Q81VW8 | Q81VW8_BACAN | Bacillus anthracis | 3 | 0.8216 |
Biflaviolin synthase CYP158A1 | Q9KZF5 | C1581_STRCO | Streptomyces coelicolor / M145) | 3 | 0.8191 |
Biflaviolin synthase CYP158A1 | Q9KZF5 | C1581_STRCO | Streptomyces coelicolor / M145) | 3 | 0.8191 |
Vanillate porin OpdK | Q9HUR5 | Q9HUR5_PSEAE | Pseudomonas aeruginosa | 3 | 0.8159 |
Vanillate porin OpdK | Q9HUR5 | Q9HUR5_PSEAE | Pseudomonas aeruginosa | 3 | 0.8159 |
Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.8027 |
Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.8027 |
WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 4 | 0.8021 |
WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 4 | 0.8021 |
Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 3 | 0.7858 |
Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 3 | 0.7858 |
Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7848 |
Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7848 |
Anthranilate phosphoribosyltransferase | P9WFX5 | TRPD_MYCTU | Mycobacterium tuberculosis | 3 | 0.7817 |
Anthranilate phosphoribosyltransferase | P9WFX5 | TRPD_MYCTU | Mycobacterium tuberculosis | 3 | 0.7817 |
Riboflavin synthase | P0AFU8 | RISA_ECOLI | Escherichia coli | 4 | 0.7754 |
Riboflavin synthase | P0AFU8 | RISA_ECOLI | Escherichia coli | 4 | 0.7754 |
Carbonic anhydrase 5A, mitochondrial | P23589 | CAH5A_MOUSE | Mus musculus | 3 | 0.7733 |
Carbonic anhydrase 5A, mitochondrial | P23589 | CAH5A_MOUSE | Mus musculus | 3 | 0.7733 |
NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 3 | 0.7661 |
NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 3 | 0.7661 |
Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 3 | 0.7648 |
Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 3 | 0.7648 |
Shikimate dehydrogenase (NADP(+)) | P56119 | AROE_HELPY | Helicobacter pylori | 3 | 0.7646 |
Shikimate dehydrogenase (NADP(+)) | P56119 | AROE_HELPY | Helicobacter pylori | 3 | 0.7646 |
HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7645 |
HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7645 |
Polymerase acidic protein | Q5EP34 | Q5EP34_9INFA | Influenza A virus | 3 | 0.7618 |
Polymerase acidic protein | Q5EP34 | Q5EP34_9INFA | Influenza A virus | 3 | 0.7618 |
L-lactate dehydrogenase A chain | P13491 | LDHA_RABIT | Oryctolagus cuniculus | 3 | 0.7607 |
L-lactate dehydrogenase A chain | P13491 | LDHA_RABIT | Oryctolagus cuniculus | 3 | 0.7607 |
Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 4 | 0.7543 |
Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 4 | 0.7543 |
3-hydroxyanthranilate 3,4-dioxygenase | Q1LCS4 | 3HAO_CUPMC | Cupriavidus metallidurans | 3 | 0.7458 |
3-hydroxyanthranilate 3,4-dioxygenase | Q1LCS4 | 3HAO_CUPMC | Cupriavidus metallidurans | 3 | 0.7458 |
Hypoxanthine-guanine phosphoribosyltransferase | P00492 | HPRT_HUMAN | Homo sapiens | 4 | 0.7441 |
Hypoxanthine-guanine phosphoribosyltransferase | P00492 | HPRT_HUMAN | Homo sapiens | 4 | 0.7441 |
Vanillate porin OpdK | Q9HUR5 | Q9HUR5_PSEAE | Pseudomonas aeruginosa | 3 | 0.7437 |
Vanillate porin OpdK | Q9HUR5 | Q9HUR5_PSEAE | Pseudomonas aeruginosa | 3 | 0.7437 |
Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7360 |
Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7360 |
Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7356 |
Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7356 |
Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 3 | 0.7311 |
Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 3 | 0.7311 |
Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.7244 |
Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.7244 |
Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.7243 |
Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.7243 |
Gentisate 1,2-dioxygenase | Q67FT0 | Q67FT0_PSESE | Pseudaminobacter salicylatoxidans | 3 | 0.7196 |
Gentisate 1,2-dioxygenase | Q67FT0 | Q67FT0_PSESE | Pseudaminobacter salicylatoxidans | 3 | 0.7196 |
Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 3 | 0.7173 |
Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 3 | 0.7173 |
Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 3 | 0.7152 |
Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 3 | 0.7152 |
UTP-monosaccharide-1-phosphate uridylyltransferase | D3G6S4 | D3G6S4_LEIMA | Leishmania major | 3 | 0.7142 |
UTP-monosaccharide-1-phosphate uridylyltransferase | D3G6S4 | D3G6S4_LEIMA | Leishmania major | 3 | 0.7142 |
Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 4 | 0.7041 |
Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 4 | 0.7041 |
Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7003 |
Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7003 |
Orotate phosphoribosyltransferase | P08870 | PYRE_SALTY | Salmonella typhimurium | 4 | 0.7002 |
Orotate phosphoribosyltransferase | P08870 | PYRE_SALTY | Salmonella typhimurium | 4 | 0.7002 |