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5-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-4-(3,4,5-trihydroxyphenoxy)benzene-1,2,3-triol

Table of Contents

Details
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 8892d577-d28d-41f1-af6b-2a2272ba6e24
Taxonomy Phenylpropanoids and polyketides > Tannins
IUPAC Name 5-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-4-(3,4,5-trihydroxyphenoxy)benzene-1,2,3-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C96H66O56/c97-26-1-44(107)82(45(108)2-26)138-28-5-46(109)83(47(110)6-28)147-61-20-38(101)69(125)76(132)91(61)140-30-9-50(113)85(51(114)10-30)149-63-22-40(103)71(127)78(134)93(63)142-32-13-54(117)87(55(118)14-32)151-65-24-42(105)73(129)80(136)95(65)144-34-17-58(121)89(59(122)18-34)152-66-25-43(106)74(130)81(137)96(66)145-33-15-56(119)88(57(120)16-33)150-64-23-41(104)72(128)79(135)94(64)143-31-11-52(115)86(53(116)12-31)148-62-21-39(102)70(126)77(133)92(62)141-29-7-48(111)84(49(112)8-29)146-60-19-37(100)68(124)75(131)90(60)139-27-3-35(98)67(123)36(99)4-27/h1-25,97-137H
InChI Key RIOUQSPJUHGWFQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C96H66O56
Molecular Weight 2115.50 g/mol
Exact Mass 2115.2350256 g/mol
Topological Polar Surface Area (TPSA) 968.00 Ų
XlogP 10.30
Atomic LogP (AlogP) 16.50
H-Bond Acceptor 56
H-Bond Donor 41
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-4-(3,4,5-trihydroxyphenoxy)benzene-1,2,3-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9068 90.68%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6716 67.16%
OATP2B1 inhibitior + 0.5758 57.58%
OATP1B1 inhibitior + 0.8579 85.79%
OATP1B3 inhibitior + 0.9574 95.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8463 84.63%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate - 0.9668 96.68%
CYP3A4 substrate - 0.6099 60.99%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.6975 69.75%
CYP3A4 inhibition - 0.7655 76.55%
CYP2C9 inhibition - 0.6110 61.10%
CYP2C19 inhibition - 0.8214 82.14%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition + 0.8292 82.92%
CYP2C8 inhibition + 0.6888 68.88%
CYP inhibitory promiscuity + 0.6451 64.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7723 77.23%
Carcinogenicity (trinary) Non-required 0.5355 53.55%
Eye corrosion - 0.9711 97.11%
Eye irritation - 0.8909 89.09%
Skin irritation + 0.5226 52.26%
Skin corrosion - 0.7569 75.69%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7678 76.78%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5502 55.02%
skin sensitisation + 0.7945 79.45%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.4687 46.87%
Acute Oral Toxicity (c) III 0.8994 89.94%
Estrogen receptor binding + 0.7438 74.38%
Androgen receptor binding + 0.7346 73.46%
Thyroid receptor binding + 0.5936 59.36%
Glucocorticoid receptor binding + 0.6015 60.15%
Aromatase binding + 0.6461 64.61%
PPAR gamma + 0.7271 72.71%
Honey bee toxicity - 0.8316 83.16%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6951 69.51%
Fish aquatic toxicity + 0.9658 96.58%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.08% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.94% 99.15%
CHEMBL3194 P02766 Transthyretin 95.06% 90.71%
CHEMBL4208 P20618 Proteasome component C5 89.74% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.12% 94.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.26% 96.12%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.73% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.60% 95.78%
CHEMBL2424 Q04760 Glyoxalase I 81.10% 91.67%

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.
There are no matching plants.

Cross-Links

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PubChem 163078652
LOTUS LTS0136561
wikiData Q105237019