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Tellimagrandin I

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	O[C@@H]1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2C([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O
InChI	InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18?,27-,28?,29+,34-/m1/s1
InChIKey	YKDNTEQLKGYZHT-FQLPJSJESA-N
Formula	C₃₄H₂₆O₂₂
HBA	22
HBD	13
MW	786.56
Rotatable Bonds	4
TPSA	377.42
LogP	0.69
Number Rings	6
Number Aromatic Rings	4
Heavy Atom Count	56
Formal Charge	0
Fraction CSP3	0.18
Exact Mass	786.09
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Tamarix tetrandra	Tamaricaceae	Plantae	1491188

Showing of synonyms

Orabi MA, Taniguchi S, et al. (2016). Hydrolyzable tannins of Tamaricaceous plants. 7.1 Structures and cytotoxic properties of oligomeric ellagitannins from leaves of Tamarix nilotica and cultured tissues of Tamarix tetrandra. Journal of Natural Products,2016,79(4),984-995. [View] [PubMed]

Pubchem: 163050708

Nmrshiftdb2: 70080879

CPRiL: 68214

SMILES: c1ccccc1C(=O)OC(CO2)C(OC(=O)c3ccccc3)C(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 786.56 g/mol

SMILES: c1ccccc1C(=O)OC(CO2)CC(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 786.56 g/mol

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 786.56 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(CCCO4)OC(=O)c2cccc3

Level: 0

Mol. Weight: 786.56 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 786.56 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: 16.58
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 3052.44

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.39
Plasma Protein Binding: 13.63
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: 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: Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 12.35
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: -69.9
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.92
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 6.97
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: -5535152.31
Rat (Acute): 2.53
Rat (Chronic Oral): 4.32
Fathead Minnow: 6997.01
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: 612120.4
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -1.56
Log(P): -0.22
Log S: -5.93
Log(Vapor Pressure): -20211.38
Melting Point: 336.23
pKa Acid: -122.96
pKa Basic: 5.31

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.9170
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.9170
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9121
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9121
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.8655
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.8655
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8482
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8482
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.8478
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.8478
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	3	0.8137
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	3	0.8137
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.8129
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.8129
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8030
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8030
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7775
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7775
Thymidylate synthase	P0A886	TYSY_ECO57	Escherichia coli O157:H7	3	0.7754
Thymidylate synthase	P0A886	TYSY_ECO57	Escherichia coli O157:H7	3	0.7754
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.7714
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.7714
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7637
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7637
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7632
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7632
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	4	0.7522
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	4	0.7522
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7383
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7383
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	3	0.7373
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	3	0.7373
NAD(P)H-hydrate epimerase	Q8K4Z3	NNRE_MOUSE	Mus musculus	3	0.7368
NAD(P)H-hydrate epimerase	Q8K4Z3	NNRE_MOUSE	Mus musculus	3	0.7368
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	4	0.7312
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	4	0.7312
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.7178
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.7178
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7177
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7177
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7097
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7097
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7085
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7085

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