Phyllyraeoidin

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	af84f622-384b-410a-a9b4-c2d575f0119c
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	[(2R,3R,4S,5R,6S)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate
SMILES (Canonical)	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OC9C(OC(C(C9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric)	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
InChI	InChI=1S/C82H60O52/c83-30-1-20(2-31(84)51(30)99)71(112)122-18-47-66(68(130-73(114)22-5-34(87)53(101)35(88)6-22)70(132-75(116)24-9-38(91)55(103)39(92)10-24)81(125-47)133-76(117)25-11-40(93)56(104)41(94)12-25)128-80(121)29-16-45(98)59(107)63(111)64(29)124-46-17-28-50(62(110)60(46)108)49-27(15-44(97)58(106)61(49)109)79(120)127-65-48(19-123-78(28)119)126-82(134-77(118)26-13-42(95)57(105)43(96)14-26)69(131-74(115)23-7-36(89)54(102)37(90)8-23)67(65)129-72(113)21-3-32(85)52(100)33(86)4-21/h1-17,47-48,65-70,81-111H,18-19H2/t47-,48-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
InChI Key	JINKDBDMNDOXQD-GUGUHVDASA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₈₂H₆₀O₅₂
Molecular Weight	1877.30 g/mol
Exact Mass	1876.2050621 g/mol
Topological Polar Surface Area (TPSA)	877.00 Å²
XlogP	5.10
Atomic LogP (AlogP)	3.75
H-Bond Acceptor	52
H-Bond Donor	29
Rotatable Bonds	19

Synonyms

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CHEMBL526693

BDBM50251000

Galloyl 2-O,3-O-digalloyl-4-O,6-O-[4'-[2,3,4-trihydroxy-6-[[1-O,2-O,3-O,6-O-tetragalloyl-4-deoxy-beta-D-glucopyranose-4-yloxy]carbonyl]phenoxy]-4,5,5',6,6'-pentahydroxybiphenyl-2,2'-diylbis(carbonyl)]-beta-D-glucopyranoside

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5473	54.73%
Caco-2	-	0.8558	85.58%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5982	59.82%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	-	0.3728	37.28%
OATP1B3 inhibitior	+	0.8837	88.37%
MATE1 inhibitior	+	0.5600	56.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8998	89.98%
P-glycoprotein inhibitior	+	0.7433	74.33%
P-glycoprotein substrate	+	0.5081	50.81%
CYP3A4 substrate	+	0.6810	68.10%
CYP2C9 substrate	-	0.7986	79.86%
CYP2D6 substrate	-	0.8498	84.98%
CYP3A4 inhibition	-	0.8855	88.55%
CYP2C9 inhibition	-	0.8570	85.70%
CYP2C19 inhibition	-	0.8038	80.38%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	-	0.8914	89.14%
CYP2C8 inhibition	+	0.7913	79.13%
CYP inhibitory promiscuity	-	0.8376	83.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6668	66.68%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.8379	83.79%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7721	77.21%
Micronuclear	+	0.6933	69.33%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8282	82.82%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.9044	90.44%
Acute Oral Toxicity (c)	III	0.5329	53.29%
Estrogen receptor binding	+	0.6991	69.91%
Androgen receptor binding	+	0.7401	74.01%
Thyroid receptor binding	+	0.6171	61.71%
Glucocorticoid receptor binding	+	0.6328	63.28%
Aromatase binding	+	0.6430	64.30%
PPAR gamma	+	0.7442	74.42%
Honey bee toxicity	-	0.7753	77.53%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8776	87.76%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.22%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.48%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	98.34%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.72%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.17%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.17%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.89%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.50%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.10%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.94%	89.00%
CHEMBL4208	P20618	Proteasome component C5	87.80%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.05%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.99%	97.21%
CHEMBL220	P22303	Acetylcholinesterase	86.71%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.47%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	86.33%	92.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.32%	94.42%
CHEMBL3194	P02766	Transthyretin	85.68%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.22%	95.64%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.14%	96.21%
CHEMBL2581	P07339	Cathepsin D	84.72%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.70%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.44%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.29%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.15%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.10%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.93%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.40%	95.56%
CHEMBL2535	P11166	Glucose transporter	82.10%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	81.26%	93.18%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.