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[3,6a,13',14',18',19',25'-heptahydroxy-5'-(hydroxymethyl)-2',5,10',23'-tetraoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,21'-3,6,9,20,24-pentaoxahexacyclo[17.2.2.14,8.115,18.01,17.011,16]pentacosa-11,13,15-triene]-7'-yl] 3,4,5-trihydroxybenzoate

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 e2c7491e-b20b-4ae3-be54-8289a93b3a2d
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [3,6a,13',14',18',19',25'-heptahydroxy-5'-(hydroxymethyl)-2',5,10',23'-tetraoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,21'-3,6,9,20,24-pentaoxahexacyclo[17.2.2.14,8.115,18.01,17.011,16]pentacosa-11,13,15-triene]-7'-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C(C(C(OC8OC(=O)C9=CC(=C(C(=C9)O)O)O)CO)OC5=O)O)O)O)O)O)O)O
SMILES (Isomeric) C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C(C(C(OC8OC(=O)C9=CC(=C(C(=C9)O)O)O)CO)OC5=O)O)O)O)O)O)O)O
InChI InChI=1S/C33H28O24/c34-5-13-19-18(42)21(26(51-13)55-24(43)7-1-9(35)16(40)10(36)2-7)52-25(44)8-3-11(37)17(41)20-15(8)22-29(27(45)53-19)4-14(39)31(47,32(22,48)56-20)57-30(29)28(46)54-23-12(38)6-50-33(23,30)49/h1-3,12-13,18-19,21-23,26,34-38,40-42,47-49H,4-6H2
InChI Key GIADMMRDAJABJM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H28O24
Molecular Weight 808.60 g/mol
Exact Mass 808.09705176 g/mol
Topological Polar Surface Area (TPSA) 382.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -4.81
H-Bond Acceptor 24
H-Bond Donor 11
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,6a,13',14',18',19',25'-heptahydroxy-5'-(hydroxymethyl)-2',5,10',23'-tetraoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,21'-3,6,9,20,24-pentaoxahexacyclo[17.2.2.14,8.115,18.01,17.011,16]pentacosa-11,13,15-triene]-7'-yl] 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5182 51.82%
Caco-2 - 0.8748 87.48%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5259 52.59%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.7495 74.95%
OATP1B3 inhibitior + 0.9615 96.15%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.4890 48.90%
P-glycoprotein inhibitior + 0.7159 71.59%
P-glycoprotein substrate + 0.6979 69.79%
CYP3A4 substrate + 0.7092 70.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8569 85.69%
CYP3A4 inhibition - 0.8759 87.59%
CYP2C9 inhibition - 0.9218 92.18%
CYP2C19 inhibition - 0.8509 85.09%
CYP2D6 inhibition - 0.9156 91.56%
CYP1A2 inhibition - 0.9073 90.73%
CYP2C8 inhibition + 0.7349 73.49%
CYP inhibitory promiscuity - 0.9002 90.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5579 55.79%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7052 70.52%
Micronuclear + 0.6133 61.33%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8536 85.36%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6138 61.38%
Acute Oral Toxicity (c) III 0.5388 53.88%
Estrogen receptor binding + 0.7954 79.54%
Androgen receptor binding + 0.7693 76.93%
Thyroid receptor binding - 0.5075 50.75%
Glucocorticoid receptor binding + 0.5374 53.74%
Aromatase binding + 0.6242 62.42%
PPAR gamma + 0.7416 74.16%
Honey bee toxicity - 0.6826 68.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8012 80.12%

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 99.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.36% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.65% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.62% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.73% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.73% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 90.45% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.13% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.45% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.18% 99.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.83% 83.00%
CHEMBL4040 P28482 MAP kinase ERK2 86.32% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 86.28% 91.49%
CHEMBL340 P08684 Cytochrome P450 3A4 85.88% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.00% 95.56%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 84.30% 95.44%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.13% 95.83%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.30% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.16% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.51% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.36% 97.33%
CHEMBL3401 O75469 Pregnane X receptor 81.20% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.97% 92.62%
CHEMBL220 P22303 Acetylcholinesterase 80.17% 94.45%

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.
Mallotus japonicus
Phyllanthus emblica

Cross-Links

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PubChem 14429421
LOTUS LTS0090111
wikiData Q105008829