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Phyllagallin T2

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

Canonical Smiles	OC1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2C([C@@H]1OC(=O)c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O[C@@H]1OC2COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]2C([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@@H]5[C@@H](OC6[C@H](C5OC(=O)c5cc(O)c(c(c5)O)O)OC(=O)c5cc(O)c(c(c5c5c(C(=O)OC6)cc(c(c5O)O)O)O)O)OC(=O)c5cc(Oc2c(c1O)O)c(O)c(c5)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O
InChI	InChI=1S/C116H80O74/c117-37-1-23(2-38(118)65(37)133)100(156)183-94-91-56(20-171-105(161)28-11-45(125)70(138)79(147)59(28)62-31(108(164)180-91)14-48(128)73(141)82(62)150)177-114(170)97(94)186-111(167)34-17-51(131)76(144)85(153)88(34)174-53-9-26(7-43(123)68(53)136)103(159)189-115-98(95(184-101(157)24-3-39(119)66(134)40(120)4-24)92-57(178-115)21-172-106(162)29-12-46(126)71(139)80(148)60(29)63-32(109(165)181-92)15-49(129)74(142)83(63)151)187-112(168)35-18-52(132)77(145)86(154)89(35)176-55-19-36-90(87(155)78(55)146)175-54-10-27(8-44(124)69(54)137)104(160)190-116-99(188-113(36)169)96(185-102(158)25-5-41(121)67(135)42(122)6-25)93-58(179-116)22-173-107(163)30-13-47(127)72(140)81(149)61(30)64-33(110(166)182-93)16-50(130)75(143)84(64)152/h1-19,56-58,91-99,114-155,170H,20-22H2/t56?,57?,58?,91-,92-,93-,94?,95?,96?,97+,98-,99+,114?,115+,116+/m1/s1
InChIKey	CNUXVAAAAPNLJA-OSTKIFRZSA-N
Formula	C₁₁₆H₈₀O₇₄
HBA	74
HBD	40
MW	2657.84
Rotatable Bonds	16
TPSA	1232.78
LogP	5.22
Number Rings	21
Number Aromatic Rings	14
Heavy Atom Count	190
Formal Charge	0
Fraction CSP3	0.16
Exact Mass	2656.25
Number of Lipinski Rule Violations	4

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Tamarix aphylla	Tamaricaceae	Plantae	189786

Showing of synonyms

Orabi M.A.A, Orabi E.A, et al. (2019). Structures, NMR Spectroscopic Features, and Cytotoxic Properties of Oligomeric Hellinoyl (m‐GO‐m‐GOG)-Type Ellagitannins from the Galls of Tamarix aphylla.. Journal of natural products, 2019, 82(10), 2682-2695. [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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