ANPDB

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Phyllagallin Q1

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(c1Oc1ccc(c(c1O)O)C(=O)O[C@@H]1OC2COC(=O)c5cc(O)c(c(c5c5c(C(=O)O[C@H]2C([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@@H]6[C@@H](OC7[C@H](C6OC(=O)c6cc(O)c(c(c6)O)O)OC(=O)c6cc(O)c(c(c6c6c(C(=O)OC7)cc(c(c6O)O)O)O)O)OC(=O)c6cc(Oc2c(c1O)O)c(O)c(c6)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)O)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/C157H108O100/c158-50-3-31(4-51(159)88(50)180)135(211)247-127-123-75(27-231-141(217)38-15-60(168)94(186)107(199)79(38)83-42(146(222)243-123)19-64(172)98(190)111(83)203)239-154(230)131(127)251-150(226)47-24-69(177)103(195)116(208)120(47)236-72-13-35(11-58(166)92(72)184)139(215)255-155-132(128(248-136(212)32-5-52(160)89(181)53(161)6-32)124-76(240-155)28-232-142(218)39-16-61(169)95(187)108(200)80(39)84-43(147(223)244-124)20-65(173)99(191)112(84)204)252-151(227)46-23-68(176)102(194)115(207)119(46)235-71-2-1-37(87(179)105(71)197)145(221)257-157-134(130(250-138(214)34-9-56(164)91(183)57(165)10-34)126-78(242-157)30-234-144(220)41-18-63(171)97(189)110(202)82(41)86-45(149(225)246-126)22-67(175)101(193)114(86)206)253-152(228)48-25-70(178)104(196)117(209)121(48)238-74-26-49-122(118(210)106(74)198)237-73-14-36(12-59(167)93(73)185)140(216)256-156-133(254-153(49)229)129(249-137(213)33-7-54(162)90(182)55(163)8-33)125-77(241-156)29-233-143(219)40-17-62(170)96(188)109(201)81(40)85-44(148(224)245-125)21-66(174)100(192)113(85)205/h1-26,75-78,123-134,154-210,230H,27-30H2/t75?,76?,77?,78?,123-,124-,125-,126-,127?,128?,129?,130?,131+,132-,133+,134-,154?,155+,156+,157+/m1/s1
InChIKey	NPRGIXPZYMBMLA-KHQCHXJVSA-N
Formula	C₁₅₇H₁₀₈O₁₀₀
HBA	100
HBD	54
MW	3594.49
Rotatable Bonds	24
TPSA	1665.96
LogP	7.28
Number Rings	28
Number Aromatic Rings	19
Heavy Atom Count	257
Formal Charge	0
Fraction CSP3	0.15
Exact Mass	3592.34
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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