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6-[[6-[4,5-Dihydroxy-2-methyl-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-7,13,14-trihydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

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 23ef5428-1abf-4cc7-a58b-27c04e4c88e3
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 6-[[6-[4,5-dihydroxy-2-methyl-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-7,13,14-trihydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)OC6C(C(C(C(O6)COC7=C(C8=C9C(=C7)C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)OC6C(C(C(C(O6)COC7=C(C8=C9C(=C7)C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O
InChI InChI=1S/C40H30O24/c1-7-30(27(49)29(51)39(57-7)58-15-5-11-20-18-9(36(53)63-34(20)25(15)47)3-13(42)22(44)32(18)61-38(11)55)64-40-28(50)26(48)23(45)16(59-40)6-56-14-4-10-19-17-8(35(52)62-33(19)24(14)46)2-12(41)21(43)31(17)60-37(10)54/h2-5,7,16,23,26-30,39-51H,6H2,1H3
InChI Key FGPADURWDAOPIH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H30O24
Molecular Weight 894.60 g/mol
Exact Mass 894.11270182 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.36
H-Bond Acceptor 24
H-Bond Donor 11
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[6-[4,5-Dihydroxy-2-methyl-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-7,13,14-trihydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6442 64.42%
Caco-2 - 0.8680 86.80%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6539 65.39%
OATP2B1 inhibitior - 0.5708 57.08%
OATP1B1 inhibitior + 0.8754 87.54%
OATP1B3 inhibitior + 0.9602 96.02%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7349 73.49%
P-glycoprotein inhibitior + 0.7051 70.51%
P-glycoprotein substrate - 0.5586 55.86%
CYP3A4 substrate + 0.6282 62.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.9316 93.16%
CYP2C9 inhibition - 0.8928 89.28%
CYP2C19 inhibition - 0.9020 90.20%
CYP2D6 inhibition - 0.9583 95.83%
CYP1A2 inhibition - 0.8813 88.13%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8812 88.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6810 68.10%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.8280 82.80%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis + 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7108 71.08%
Micronuclear + 0.6692 66.92%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9155 91.55%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9657 96.57%
Acute Oral Toxicity (c) III 0.6262 62.62%
Estrogen receptor binding + 0.7534 75.34%
Androgen receptor binding + 0.6591 65.91%
Thyroid receptor binding + 0.5869 58.69%
Glucocorticoid receptor binding + 0.6092 60.92%
Aromatase binding + 0.6765 67.65%
PPAR gamma + 0.7376 73.76%
Honey bee toxicity - 0.7660 76.60%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9091 90.91%

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 99.80% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.67% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 97.57% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.04% 89.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 93.46% 83.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.25% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.40% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.31% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.11% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.79% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.50% 92.94%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.85% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.11% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.21% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.12% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.01% 97.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.88% 99.23%

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.
Punica granatum

Cross-Links

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PubChem 73157032
LOTUS LTS0135338
wikiData Q104994990