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3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic 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 349ee280-0077-4c2c-8689-ff0a133f36d1
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid
SMILES (Canonical) C1C2C(C3C(O1)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O2)O)O)O)O)O)O
SMILES (Isomeric) C1[C@H]2[C@H]([C@H]3[C@H](O1)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O2)O)O)O)O)O)O
InChI InChI=1S/C41H28O26/c42-13-1-8-20(29(51)24(13)46)21-9(2-14(43)25(47)30(21)52)41(61)67-36-19(65-39(8)59)7-62-18-6-63-38(58)11-5-17(64-34-12(37(56)57)4-16(45)27(49)33(34)55)28(50)32(54)23(11)22-10(40(60)66-35(18)36)3-15(44)26(48)31(22)53/h1-5,18-19,35-36,42-55H,6-7H2,(H,56,57)/t18-,19+,35-,36-/m1/s1
InChI Key LNABMLYVHHNOOT-PVZKKSHWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O26
Molecular Weight 936.60 g/mol
Exact Mass 936.08688099 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.25
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4,5-trihydroxy-2-[[(1R,2R,19S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5761 57.61%
Caco-2 - 0.8778 87.78%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6466 64.66%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8739 87.39%
P-glycoprotein inhibitior + 0.7373 73.73%
P-glycoprotein substrate - 0.7436 74.36%
CYP3A4 substrate + 0.5652 56.52%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8698 86.98%
CYP3A4 inhibition - 0.8469 84.69%
CYP2C9 inhibition - 0.8563 85.63%
CYP2C19 inhibition - 0.7449 74.49%
CYP2D6 inhibition - 0.9211 92.11%
CYP1A2 inhibition - 0.7966 79.66%
CYP2C8 inhibition + 0.7095 70.95%
CYP inhibitory promiscuity - 0.8918 89.18%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6497 64.97%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8840 88.40%
Skin irritation - 0.8209 82.09%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6894 68.94%
Micronuclear + 0.7359 73.59%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation - 0.8189 81.89%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6719 67.19%
Acute Oral Toxicity (c) III 0.5278 52.78%
Estrogen receptor binding + 0.7547 75.47%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding + 0.5149 51.49%
Glucocorticoid receptor binding - 0.4637 46.37%
Aromatase binding + 0.5880 58.80%
PPAR gamma + 0.7146 71.46%
Honey bee toxicity - 0.8096 80.96%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9425 94.25%

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
CHEMBL230 P35354 Cyclooxygenase-2 96.78% 89.63%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.16% 99.15%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.84% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.29% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.41% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.93% 94.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.51% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.05% 97.21%
CHEMBL1951 P21397 Monoamine oxidase A 90.99% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.69% 99.17%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.63% 96.00%
CHEMBL3194 P02766 Transthyretin 87.61% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.49% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.56% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.93% 96.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.39% 83.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.28% 96.21%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.85% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.83% 93.56%
CHEMBL2535 P11166 Glucose transporter 81.49% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.83% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.66% 91.19%

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.
Juglans regia

Cross-Links

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PubChem 163049124
LOTUS LTS0247194
wikiData Q105154231