ANPDB

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Hirtellins T2

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin
- Subclass: Ellagitannin Trimer

Canonical Smiles	O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1C2OC(=O)c3cc(O)c(c(c3Oc3cc(cc(c3O)O)C(=O)O[C@@H]3OC4COC(=O)c5cc(O)c(c(c5c5c(C(=O)O[C@H]4[C@@H](C3OC(=O)c3cc(O)c(c(c3Oc3cc(C(=O)O[C@H]4[C@H](OC(=O)c6c(Oc7cc(C(=O)O[C@@H]2OC2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)cc(O)c7O)c(O)c(c(c6)O)O)C(OC(=O)c1cc(O)c(c(c1)O)O)C1[C@H](O4)COc2cc(O)c(c(c2c2c(C(=O)O1)cc(O)c(c2O)O)O)O)cc(c3O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)O)O)O)O
InChI	InChI=1S/C122H84O77/c123-39-1-25(2-40(124)70(39)141)106(165)191-100-97-61(22-179-57-21-56(140)81(152)90(161)69(57)68-35(116(175)188-97)17-52(136)80(151)89(68)160)185-120-103(100)194-117(176)36-18-53(137)82(153)91(162)94(36)183-59-11-29(8-46(130)74(59)145)110(169)198-122-105(102(193-108(167)27-5-43(127)72(143)44(128)6-27)99-63(187-122)24-181-113(172)32-14-49(133)77(148)86(157)65(32)67-34(115(174)190-99)16-51(135)79(150)88(67)159)196-119(178)38-20-55(139)84(155)93(164)96(38)184-60-12-30(9-47(131)75(60)146)111(170)199-121-104(195-118(177)37-19-54(138)83(154)92(163)95(37)182-58-10-28(109(168)197-120)7-45(129)73(58)144)101(192-107(166)26-3-41(125)71(142)42(126)4-26)98-62(186-121)23-180-112(171)31-13-48(132)76(147)85(156)64(31)66-33(114(173)189-98)15-50(134)78(149)87(66)158/h1-21,61-63,97-105,120-164H,22-24H2/t61-,62?,63?,97?,98-,99-,100?,101+,102+,103-,104?,105?,120+,121+,122+/m1/s1
InChIKey	ZNFPMVNIJQDYML-BZCAYIKXSA-N
Formula	C₁₂₂H₈₄O₇₇
HBA	77
HBD	42
MW	2781.94
Rotatable Bonds	6
TPSA	1282.47
LogP	6.42
Number Rings	22
Number Aromatic Rings	15
Heavy Atom Count	199
Formal Charge	0
Fraction CSP3	0.15
Exact Mass	2780.27
Number of Lipinski Rule Violations	4

#	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]

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

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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