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[4,5,6,13,21,22,26,27,28,35,43,44-Dodecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.2.2.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(43),3,5,7,19,21,23(46),25,27,29,41,44-dodecaen-34-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 26e99c54-c441-47d9-8e93-bdf9188ae767
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [4,5,6,13,21,22,26,27,28,35,43,44-dodecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.2.2.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(43),3,5,7,19,21,23(46),25,27,29,41,44-dodecaen-34-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=C2C=C(C(=C1O)OC3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4OC(=O)C5=CC(=C(C(=C5)OC6=C(C(=C(C=C6C(=O)OC7C(C(C(OC7OC2=O)CO)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O)O)CO)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O
SMILES (Isomeric) C1=C2C=C(C(=C1O)OC3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4OC(=O)C5=CC(=C(C(=C5)OC6=C(C(=C(C=C6C(=O)OC7C(C(C(OC7OC2=O)CO)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O)O)CO)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O
InChI InChI=1S/C54H44O36/c55-11-29-36(71)43(85-47(75)13-1-19(57)31(66)20(58)2-13)45-53(82-29)89-49(77)15-6-26(64)42(27(65)7-15)84-41-18(10-25(63)35(70)39(41)74)52(80)88-46-44(86-48(76)14-3-21(59)32(67)22(60)4-14)37(72)30(12-56)83-54(46)90-50(78)16-5-23(61)33(68)28(8-16)81-40-17(51(79)87-45)9-24(62)34(69)38(40)73/h1-10,29-30,36-37,43-46,53-74H,11-12H2
InChI Key SXQVTNLHIMAHLZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H44O36
Molecular Weight 1268.90 g/mol
Exact Mass 1268.1612277 g/mol
Topological Polar Surface Area (TPSA) 599.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.25
H-Bond Acceptor 36
H-Bond Donor 20
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5,6,13,21,22,26,27,28,35,43,44-Dodecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.2.2.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(43),3,5,7,19,21,23(46),25,27,29,41,44-dodecaen-34-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 - 0.6946 69.46%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5523 55.23%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior - 0.3342 33.42%
OATP1B3 inhibitior + 0.9123 91.23%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8290 82.90%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate - 0.6104 61.04%
CYP3A4 substrate + 0.6442 64.42%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.8383 83.83%
CYP3A4 inhibition - 0.9331 93.31%
CYP2C9 inhibition - 0.9318 93.18%
CYP2C19 inhibition - 0.8894 88.94%
CYP2D6 inhibition - 0.9586 95.86%
CYP1A2 inhibition - 0.9381 93.81%
CYP2C8 inhibition + 0.6861 68.61%
CYP inhibitory promiscuity - 0.9348 93.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7133 71.33%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.8559 85.59%
Skin corrosion - 0.9655 96.55%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7619 76.19%
Micronuclear + 0.5633 56.33%
Hepatotoxicity - 0.5717 57.17%
skin sensitisation - 0.8563 85.63%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7977 79.77%
Acute Oral Toxicity (c) III 0.4750 47.50%
Estrogen receptor binding + 0.7080 70.80%
Androgen receptor binding + 0.6818 68.18%
Thyroid receptor binding + 0.5670 56.70%
Glucocorticoid receptor binding + 0.5437 54.37%
Aromatase binding + 0.5816 58.16%
PPAR gamma + 0.7411 74.11%
Honey bee toxicity - 0.7166 71.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.7868 78.68%

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 99.26% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 92.70% 91.49%
CHEMBL2581 P07339 Cathepsin D 92.37% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.20% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.60% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.22% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.85% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.94% 89.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.99% 83.57%
CHEMBL3401 O75469 Pregnane X receptor 85.99% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.21% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.05% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.24% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.89% 93.40%
CHEMBL3194 P02766 Transthyretin 83.27% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.14% 86.92%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.12% 96.37%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.06% 89.34%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.00% 99.15%

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.
Tamarix aphylla

Cross-Links

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PubChem 162823071
LOTUS LTS0274114
wikiData Q105263272