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2-[17'-[6-[[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,6a,10',11',12',15',31',32',36',37'-decahydroxy-2',5,7',20',28',41'-hexaoxo-25'-(3,4,5-trihydroxybenzoyl)oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,26.05,23.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-16'-yl]oxy-3,4,5-trihydroxybenzoic acid

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 1ab7a1e0-861c-45d3-b561-d5892960ffd4
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[17'-[6-[[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,6a,10',11',12',15',31',32',36',37'-decahydroxy-2',5,7',20',28',41'-hexaoxo-25'-(3,4,5-trihydroxybenzoyl)oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,26.05,23.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-16'-yl]oxy-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C(C9C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)OC1C(C2C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)OC1O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=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(C9C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)OC1C(C2C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)OC1O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O
InChI InChI=1S/C88H62O59/c89-25-1-16(2-26(90)45(25)101)72(117)140-65-62-37(14-131-74(119)18-5-29(93)47(103)53(109)40(18)41-19(76(121)138-62)6-30(94)48(104)54(41)110)135-80(125)67(65)141-79(124)24-10-33(97)51(107)58(114)60(24)134-36-11-22-43(56(112)61(36)137-59-23(71(115)116)9-32(96)50(106)57(59)113)42-20(7-31(95)49(105)55(42)111)77(122)139-63-38(15-132-75(22)120)136-81(145-73(118)17-3-27(91)46(102)28(92)4-17)68-66(63)143-82(126)84-12-39(100)86(128,147-85(84)83(127)144-70-35(99)13-133-88(70,85)130)87(129)69(84)44-21(78(123)142-68)8-34(98)52(108)64(44)146-87/h1-11,35,37-38,62-63,65-70,80-81,89-99,101-114,125,128-130H,12-15H2,(H,115,116)
InChI Key XSYHZZRROIKHML-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C88H62O59
Molecular Weight 2063.40 g/mol
Exact Mass 2062.1851145 g/mol
Topological Polar Surface Area (TPSA) 969.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -0.88
H-Bond Acceptor 58
H-Bond Donor 30
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[17'-[6-[[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,6a,10',11',12',15',31',32',36',37'-decahydroxy-2',5,7',20',28',41'-hexaoxo-25'-(3,4,5-trihydroxybenzoyl)oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,26.05,23.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-16'-yl]oxy-3,4,5-trihydroxybenzoic acid

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 - 0.8547 85.47%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5870 58.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7762 77.62%
OATP1B3 inhibitior + 0.9548 95.48%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9147 91.47%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8077 80.77%
CYP3A4 substrate + 0.7389 73.89%
CYP2C9 substrate - 0.5990 59.90%
CYP2D6 substrate - 0.8591 85.91%
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 + 0.8583 85.83%
CYP inhibitory promiscuity - 0.9386 93.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4978 49.78%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.8105 81.05%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7493 74.93%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8313 83.13%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5789 57.89%
Acute Oral Toxicity (c) III 0.5453 54.53%
Estrogen receptor binding + 0.5426 54.26%
Androgen receptor binding + 0.7742 77.42%
Thyroid receptor binding + 0.7607 76.07%
Glucocorticoid receptor binding + 0.7785 77.85%
Aromatase binding + 0.7484 74.84%
PPAR gamma + 0.7681 76.81%
Honey bee toxicity - 0.6381 63.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
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 98.97% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.75% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 97.92% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 97.05% 83.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.63% 97.21%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 96.23% 94.42%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.67% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.61% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.48% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.69% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.24% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.00% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.09% 91.19%
CHEMBL2581 P07339 Cathepsin D 89.72% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.59% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.41% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.37% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.72% 96.95%
CHEMBL1914 P06276 Butyrylcholinesterase 87.19% 95.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.78% 96.38%
CHEMBL3194 P02766 Transthyretin 86.15% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.74% 95.89%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 84.58% 92.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.15% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 83.22% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.49% 95.78%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.76% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.55% 97.09%
CHEMBL1781 P11387 DNA topoisomerase I 80.21% 97.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.20% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.15% 85.14%

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 163196176
LOTUS LTS0133146
wikiData Q105341363