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(3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-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 86b9da2a-9a23-452f-ae8d-ed187c8dbc56
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-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)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=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)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O
InChI InChI=1S/C47H34O31/c48-13-1-9(2-14(49)24(13)55)37(61)76-41-33-32-30(20(71-41)8-69-38(62)10-3-15(50)25(56)28(59)21(10)22-11(39(63)72-32)4-16(51)26(57)29(22)60)74-42(65)44-6-18(53)35(78-46(44)43(66)75-36-19(54)7-70-47(36,46)68)45(67)34(44)23-12(40(64)73-33)5-17(52)27(58)31(23)77-45/h1-5,19-20,30,32-36,41,48-52,54-60,67-68H,6-8H2
InChI Key AKEFODHXTXUPTC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H34O31
Molecular Weight 1094.80 g/mol
Exact Mass 1094.10840428 g/mol
Topological Polar Surface Area (TPSA) 495.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.19
H-Bond Acceptor 31
H-Bond Donor 14
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-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 + 0.6092 60.92%
Caco-2 - 0.8685 86.85%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5870 58.70%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.7710 77.10%
OATP1B3 inhibitior + 0.9548 95.48%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6737 67.37%
P-glycoprotein inhibitior + 0.7375 73.75%
P-glycoprotein substrate + 0.7464 74.64%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8580 85.80%
CYP3A4 inhibition - 0.8943 89.43%
CYP2C9 inhibition - 0.8843 88.43%
CYP2C19 inhibition - 0.8025 80.25%
CYP2D6 inhibition - 0.8896 88.96%
CYP1A2 inhibition - 0.8940 89.40%
CYP2C8 inhibition + 0.7897 78.97%
CYP inhibitory promiscuity - 0.9386 93.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4978 49.78%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.8105 81.05%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.6446 64.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6743 67.43%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8313 83.13%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6112 61.12%
Acute Oral Toxicity (c) III 0.5453 54.53%
Estrogen receptor binding + 0.8113 81.13%
Androgen receptor binding + 0.7762 77.62%
Thyroid receptor binding + 0.5324 53.24%
Glucocorticoid receptor binding + 0.5712 57.12%
Aromatase binding + 0.6138 61.38%
PPAR gamma + 0.7525 75.25%
Honey bee toxicity - 0.6586 65.86%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8771 87.71%

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 99.48% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.09% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.80% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.87% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.49% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.15% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.99% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.97% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.34% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 88.28% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.43% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.37% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.94% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.86% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.71% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.94% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.83% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 84.75% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.30% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.03% 93.03%
CHEMBL3820 P35557 Hexokinase type IV 80.23% 91.96%

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.
Excoecaria kawakamii

Cross-Links

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PubChem 163017539
LOTUS LTS0014931
wikiData Q104913573