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Phyllagallin M2

Family: Tamaricaceae
Kingdom: Plantae
Class: Tannin
- Subclass: Gallotannin

Canonical Smiles	OCC1O[C@H]2OC(=O)c3cc(Oc4c(C(=O)O[C@H]2C([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c4O)O)c(c(c3)O)O
InChI	InChI=1S/C34H26O23/c35-7-18-23(44)28(55-31(49)8-1-12(36)19(40)13(37)2-8)29-34(54-18)57-32(50)9-3-14(38)20(41)16(4-9)52-27-11(33(51)56-29)6-17(22(43)25(27)46)53-26-10(30(47)48)5-15(39)21(42)24(26)45/h1-6,18,23,28-29,34-46H,7H2,(H,47,48)/t18?,23-,28?,29+,34+/m1/s1
InChIKey	VAFSQSJGIOUDOD-SYQGIZGTSA-N
Formula	C₃₄H₂₆O₂₃
HBA	22
HBD	13
MW	802.56
Rotatable Bonds	6
TPSA	386.65
LogP	1.02
Number Rings	6
Number Aromatic Rings	4
Heavy Atom Count	57
Formal Charge	0
Fraction CSP3	0.18
Exact Mass	802.09
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: 162817067

Nmrshiftdb2: 70060289

No compound-protein relationship available.

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC3=O)C2OC(=O)c(ccc4)cc4Oc(c35)ccc(c5)Oc6ccccc6

Level: 2

Mol. Weight: 552.54 g/mol

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC3=O)C2OC(=O)c(ccc4)cc4Oc(c35)cccc5

Level: 1

Mol. Weight: 460.44 g/mol

SMILES: c1ccccc1Oc(c2)ccc(c23)Oc4cc(ccc4)C(=O)OC5C(OC3=O)CCCO5

Level: 1

Mol. Weight: 432.43 g/mol

SMILES: c1cccc(c12)Oc3cc(ccc3)C(=O)OC4C(OC2=O)CCCO4

Level: 0

Mol. Weight: 340.33 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.53
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 31.31
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 5030.47

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.92
Plasma Protein Binding: 34.73
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: 8.99
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: -118.99
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.3
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 6.01
Micronucleos: Toxic
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: -9124487.63
Rat (Acute): 2.56
Rat (Chronic Oral): 4.54
Fathead Minnow: 11526.85
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Toxic

General Properties

Boiling Point: 1015735.29
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -3.61
Log(P): 1.54
Log S: -5.18
Log(Vapor Pressure): -33495.27
Melting Point: 272.35
pKa Acid: -224.96
pKa Basic: 3.5

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	0.9500
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.9500
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.9438
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.9438
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.8582
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.8582
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8504
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8504
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8432
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8432
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.8331
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.8331
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.8322
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.8322
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8260
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8260
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8154
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8154
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8131
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8131
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.8127
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.8127
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8081
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8081
Vanillate porin OpdK	Q9HUR5	Q9HUR5_PSEAE	Pseudomonas aeruginosa	3	0.7850
Vanillate porin OpdK	Q9HUR5	Q9HUR5_PSEAE	Pseudomonas aeruginosa	3	0.7850
Dihydropteroate synthase	Q81VW8	Q81VW8_BACAN	Bacillus anthracis	3	0.7802
Dihydropteroate synthase	Q81VW8	Q81VW8_BACAN	Bacillus anthracis	3	0.7802
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7730
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7730
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.7669
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.7669
Hypoxanthine-guanine phosphoribosyltransferase	P00492	HPRT_HUMAN	Homo sapiens	4	0.7449
Hypoxanthine-guanine phosphoribosyltransferase	P00492	HPRT_HUMAN	Homo sapiens	4	0.7449
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7409
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7409
Thymidylate synthase	P04818	TYSY_HUMAN	Homo sapiens	3	0.7407
Thymidylate synthase	P04818	TYSY_HUMAN	Homo sapiens	3	0.7407
Flavin-dependent thymidylate synthase	Q9WYT0	THYX_THEMA	Thermotoga maritima	3	0.7376
Flavin-dependent thymidylate synthase	Q9WYT0	THYX_THEMA	Thermotoga maritima	3	0.7376
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	4	0.7357
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	4	0.7357
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7220
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7220
Serine/threonine-protein kinase RAD53	P22216	RAD53_YEAST	Saccharomyces cerevisiae	4	0.7197
Serine/threonine-protein kinase RAD53	P22216	RAD53_YEAST	Saccharomyces cerevisiae	4	0.7197
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7190
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7190
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7074
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7074

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