PlantaeDB Logo
Login Sign-up

5-[4-[6-[4-[6-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxyphenoxy]-4-[4-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]-3,4,5-trihydroxyphenoxy]-3,5-dihydroxyphenoxy]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

Top
Internal ID 9c0d5d3f-5eab-47a0-8a9b-dfd2efd363f2
Taxonomy Phenylpropanoids and polyketides > Tannins
IUPAC Name 5-[4-[6-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxyphenoxy]-4-[4-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]-3,4,5-trihydroxyphenoxy]-3,5-dihydroxyphenoxy]benzene-1,2,3-triol
SMILES (Canonical) C1=CC(=C(C(=C1OC2=C(C(=C(C(=C2)O)O)O)OC3=CC(=C(C(=C3)O)OC4=C(C(=C(C(=C4)O)O)O)OC5=CC(=C(C(=C5)O)OC6=C(C(=C(C(=C6)O)O)O)OC7=CC(=C(C(=C7)O)O)O)O)O)O)O)OC8=C(C=C(C(=C8O)O)O)OC9=C(C=C(C=C9O)OC1=C(C=C(C(=C1O)O)O)OC1=C(C=C(C=C1O)OC1=C(C=C(C=C1O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C(=C1OC2=C(C(=C(C(=C2)O)O)O)OC3=CC(=C(C(=C3)O)OC4=C(C(=C(C(=C4)O)O)O)OC5=CC(=C(C(=C5)O)OC6=C(C(=C(C(=C6)O)O)O)OC7=CC(=C(C(=C7)O)O)O)O)O)O)O)OC8=C(C=C(C(=C8O)O)O)OC9=C(C=C(C=C9O)OC1=C(C=C(C(=C1O)O)O)OC1=C(C=C(C=C1O)OC1=C(C=C(C=C1O)O)O)O)O
InChI InChI=1S/C72H50O42/c73-20-3-33(81)63(34(82)4-20)104-22-7-35(83)64(36(84)8-22)112-47-17-30(78)53(94)60(101)70(47)108-25-13-41(89)67(42(90)14-25)114-49-19-32(80)55(96)62(103)72(49)110-44-2-1-43(56(97)57(44)98)109-45-15-28(76)51(92)58(99)68(45)106-23-9-37(85)65(38(86)10-23)113-48-18-31(79)54(95)61(102)71(48)107-24-11-39(87)66(40(88)12-24)111-46-16-29(77)52(93)59(100)69(46)105-21-5-26(74)50(91)27(75)6-21/h1-19,73-103H
InChI Key VTTDHYHVTGXVQK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C72H50O42
Molecular Weight 1587.10 g/mol
Exact Mass 1586.1776656 g/mol
Topological Polar Surface Area (TPSA) 729.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 12.28
H-Bond Acceptor 42
H-Bond Donor 31
Rotatable Bonds 22

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9068 90.68%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6716 67.16%
OATP2B1 inhibitior - 0.5632 56.32%
OATP1B1 inhibitior + 0.8823 88.23%
OATP1B3 inhibitior + 0.9574 95.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8623 86.23%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate - 0.9439 94.39%
CYP3A4 substrate - 0.5612 56.12%
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 + 0.7988 79.88%
CYP inhibitory promiscuity + 0.6451 64.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7723 77.23%
Carcinogenicity (trinary) Non-required 0.5355 53.55%
Eye corrosion - 0.9711 97.11%
Eye irritation - 0.8919 89.19%
Skin irritation + 0.5226 52.26%
Skin corrosion - 0.7569 75.69%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7916 79.16%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation + 0.7945 79.45%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.6002 60.02%
Acute Oral Toxicity (c) III 0.8994 89.94%
Estrogen receptor binding + 0.7456 74.56%
Androgen receptor binding + 0.7871 78.71%
Thyroid receptor binding + 0.5882 58.82%
Glucocorticoid receptor binding + 0.5950 59.50%
Aromatase binding + 0.6383 63.83%
PPAR gamma + 0.7197 71.97%
Honey bee toxicity - 0.8592 85.92%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6951 69.51%
Fish aquatic toxicity + 0.9658 96.58%

Targets

Top

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
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.12% 99.15%
CHEMBL3194 P02766 Transthyretin 96.26% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.02% 91.11%
CHEMBL1929 P47989 Xanthine dehydrogenase 92.77% 96.12%
CHEMBL4208 P20618 Proteasome component C5 91.00% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.91% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.03% 95.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.05% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.01% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 82.81% 91.49%
CHEMBL1255126 O15151 Protein Mdm4 82.67% 90.20%

Plants that contains it

Top
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

Top
PubChem 163196026
LOTUS LTS0245292
wikiData Q104403398