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[4,5,6,13,21,22,26,27,28,34,35-Undecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(44),3,5,7,19,21,23(46),25,27,29,41(45),42-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 448d513e-da7c-4176-b09a-887104f6df09
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [4,5,6,13,21,22,26,27,28,34,35-undecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(44),3,5,7,19,21,23(46),25,27,29,41(45),42-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=CC2=CC(=C1)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)O)O)O)O)O)O)CO)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O
SMILES (Isomeric) C1=CC2=CC(=C1)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)O)O)O)O)O)O)CO)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O
InChI InChI=1S/C47H40O30/c48-11-25-31(59)35(63)39-46(71-25)76-41(64)13-2-1-3-16(4-13)69-36-17(9-22(53)29(57)33(36)61)45(68)75-40-38(73-42(65)14-5-19(50)27(55)20(51)6-14)32(60)26(12-49)72-47(40)77-43(66)15-7-21(52)28(56)24(8-15)70-37-18(44(67)74-39)10-23(54)30(58)34(37)62/h1-10,25-26,31-32,35,38-40,46-63H,11-12H2
InChI Key JQULEGADLKYNAU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H40O30
Molecular Weight 1084.80 g/mol
Exact Mass 1084.16043985 g/mol
Topological Polar Surface Area (TPSA) 492.00 Ų
XlogP 1.30
Atomic LogP (AlogP) -0.15
H-Bond Acceptor 30
H-Bond Donor 16
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5,6,13,21,22,26,27,28,34,35-Undecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(44),3,5,7,19,21,23(46),25,27,29,41(45),42-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 - 0.8539 85.39%
Caco-2 - 0.8728 87.28%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5338 53.38%
OATP2B1 inhibitior - 0.5728 57.28%
OATP1B1 inhibitior + 0.6992 69.92%
OATP1B3 inhibitior + 0.9562 95.62%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8015 80.15%
P-glycoprotein inhibitior + 0.7305 73.05%
P-glycoprotein substrate + 0.5185 51.85%
CYP3A4 substrate + 0.6695 66.95%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8409 84.09%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.9181 91.81%
CYP2C19 inhibition - 0.9107 91.07%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.9495 94.95%
CYP2C8 inhibition + 0.7574 75.74%
CYP inhibitory promiscuity - 0.9294 92.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6989 69.89%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8941 89.41%
Skin irritation - 0.8631 86.31%
Skin corrosion - 0.9671 96.71%
Ames mutagenesis + 0.6146 61.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7639 76.39%
Micronuclear + 0.5333 53.33%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.8894 88.94%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8393 83.93%
Acute Oral Toxicity (c) III 0.4317 43.17%
Estrogen receptor binding + 0.7351 73.51%
Androgen receptor binding + 0.6505 65.05%
Thyroid receptor binding + 0.5619 56.19%
Glucocorticoid receptor binding - 0.4835 48.35%
Aromatase binding + 0.5461 54.61%
PPAR gamma + 0.7314 73.14%
Honey bee toxicity - 0.7253 72.53%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.7959 79.59%

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 99.02% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.40% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.30% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.04% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.42% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.88% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.06% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.41% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.98% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.04% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 87.03% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.02% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.37% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.97% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.57% 93.40%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.80% 96.37%
CHEMBL3194 P02766 Transthyretin 81.51% 90.71%

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.
Reaumuria vermiculata

Cross-Links

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PubChem 162909388
LOTUS LTS0254441
wikiData Q105133687