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Hirtellin T3

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	O=C(c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1C[C@@H]2OC(=O)c3cc(O)c(c(c3c3c(C(=O)OC[C@H]2O[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)cc(c(c3O)O)O)O)O)O)O[C@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@@H]4[C@@H](O[C@H]5[C@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)OC(=O)c4cc(Oc2c(c1O)O)c(O)c(c4)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O
InChI	InChI=1S/C116H80O73/c117-38-1-24(2-39(118)68(38)133)100(156)183-96-94-60(22-171-106(162)30-12-47(126)74(139)83(148)63(30)66-33(109(165)181-94)15-50(129)77(142)86(66)151)179-115(188-103(159)27-7-44(123)71(136)55(9-27)173-91-35(17-52(131)79(144)88(91)153)111(167)177-58-20-54-59(178-114(58)187-102(158)26-5-42(121)70(135)43(122)6-26)21-170-105(161)29-11-46(125)73(138)82(147)62(29)65-32(108(164)176-54)14-49(128)76(141)85(65)150)98(96)185-112(168)36-18-53(132)80(145)89(154)92(36)175-57-19-37-93(90(155)81(57)146)174-56-10-28(8-45(124)72(56)137)104(160)189-116-99(186-113(37)169)97(184-101(157)25-3-40(119)69(134)41(120)4-25)95-61(180-116)23-172-107(163)31-13-48(127)75(140)84(149)64(31)67-34(110(166)182-95)16-51(130)78(143)87(67)152/h1-19,54,58-61,94-99,114-155H,20-23H2/t54-,58+,59+,60-,61+,94-,95+,96-,97-,98+,99-,114-,115+,116-/m0/s1
InChIKey	DPANBBJIAJJWOL-XGXCGRPJSA-N
Formula	C₁₁₆H₈₀O₇₃
HBA	73
HBD	39
MW	2641.84
Rotatable Bonds	16
TPSA	1212.55
LogP	6.25
Number Rings	21
Number Aromatic Rings	14
Heavy Atom Count	189
Formal Charge	0
Fraction CSP3	0.16
Exact Mass	2640.25
Number of Lipinski Rule Violations	4

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Tamarix nilotica	Tamaricaceae	Plantae	189799
2	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: 162873542

Nmrshiftdb2: 70080878

No compound-protein relationship available.

No scaffolds available.

Tumor-selective cytotoxic

Absorption

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

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: -
Fraction Unbound (Human): -
Plasma Protein Binding: -
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: -
CYP 1A2 Inhibitor: -
CYP 1A2 Substrate: -
CYP 2C19 Inhibitor: -
CYP 2C19 Substrate: -
CYP 2C9 Inhibitor: -
CYP 2C9 Substrate: -
CYP 2D6 Inhibitor: -
CYP 2D6 Substrate: -
CYP 3A4 Inhibitor: -
CYP 3A4 Substrate: -
OATP1B1: -
OATP1B3: -

Excretion

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

Toxicity

AMES Mutagenesis: -
Avian: -
Bee: -
Bioconcentration Factor: -
Biodegradation: -
Carcinogenesis: -
Crustacean: -
Liver Injury I (DILI): -
Eye Corrosion: -
Eye Irritation: -
Maximum Tolerated Dose: -
Liver Injury II: -
hERG Blockers: -
Daphnia Maga: -
Micronucleos: -
NR-AhR: -
NR-AR: -
NR-AR-LBD: -
NR-Aromatase: -
NR-ER: -
NR-ER-LBD: -
NR-GR: -
NR-PPAR-gamma: -
NR-TR: -
T. Pyriformis: -
Rat (Acute): -
Rat (Chronic Oral): -
Fathead Minnow: -
Respiratory Disease: -
Skin Sensitisation: -
SR-ARE: -
SR-ATAD5: -
SR-HSE: -
SR-MMP: -
SR-p53: -

General Properties

Boiling Point: -
Hydration Free Energy: -
Log(D) at pH=7.4: -
Log(P): -
Log S: -
Log(Vapor Pressure): -
Melting Point: -
pKa Acid: -
pKa Basic: -

No predicted protein targets found for this compound.

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