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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-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-12-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 8c05ee6d-51ee-46aa-aebd-caf666c3077e
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-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H44O36/c55-11-29-37(71)43(85-47(75)13-1-19(57)31(65)20(58)2-13)45-53(83-29)89-49(77)15-5-23(61)33(67)27(7-15)82-42-18(10-26(64)36(70)40(42)74)52(80)88-46-44(86-48(76)14-3-21(59)32(66)22(60)4-14)38(72)30(12-56)84-54(46)90-50(78)16-6-24(62)34(68)28(8-16)81-41-17(51(79)87-45)9-25(63)35(69)39(41)73/h1-10,29-30,37-38,43-46,53-74H,11-12H2
InChI Key QNOCZQXFNUHLGD-UHFFFAOYSA-N
Popularity 2 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-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-12-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 - 0.8619 86.19%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5523 55.23%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior - 0.3534 35.34%
OATP1B3 inhibitior + 0.9123 91.23%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8130 81.30%
P-glycoprotein inhibitior + 0.7405 74.05%
P-glycoprotein substrate - 0.6602 66.02%
CYP3A4 substrate + 0.6305 63.05%
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 + 0.6606 66.06%
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 - 0.8952 89.52%
Skin irritation - 0.8559 85.59%
Skin corrosion - 0.9655 96.55%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7711 77.11%
Micronuclear + 0.5633 56.33%
Hepatotoxicity - 0.5467 54.67%
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 - 0.7900 79.00%
Acute Oral Toxicity (c) III 0.4750 47.50%
Estrogen receptor binding + 0.7093 70.93%
Androgen receptor binding + 0.6847 68.47%
Thyroid receptor binding + 0.5786 57.86%
Glucocorticoid receptor binding + 0.5598 55.98%
Aromatase binding + 0.5858 58.58%
PPAR gamma + 0.7395 73.95%
Honey bee toxicity - 0.7450 74.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5850 58.50%
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 99.31% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.71% 91.49%
CHEMBL2581 P07339 Cathepsin D 92.38% 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%
CHEMBL3401 O75469 Pregnane X receptor 85.92% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.24% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.15% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.54% 89.34%
CHEMBL3194 P02766 Transthyretin 83.27% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.10% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.86% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.48% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.14% 86.92%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.12% 96.37%
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 162817065
LOTUS LTS0008806
wikiData Q105224571