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2-[(7,8,9,12,13,14,20,29,30,33,34,35-Dodecahydroxy-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-27-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 2a410f2b-a271-4e03-8421-5d9842cf4d55
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[(7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-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-27-yl)oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=CC(=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=CC(=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C41H28O27/c42-11-1-7-18(28(52)24(11)48)19-8(2-12(43)25(49)29(19)53)39(60)68-35-34(67-38(7)59)33-17(65-41(35)62)6-63-40(61)21-16(64-32-10(36(56)57)4-14(45)27(51)31(32)55)5-15(46)23(47)22(21)20-9(37(58)66-33)3-13(44)26(50)30(20)54/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)
InChI Key XCNCAURALDAWSD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O27
Molecular Weight 952.60 g/mol
Exact Mass 952.08179561 g/mol
Topological Polar Surface Area (TPSA) 464.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(7,8,9,12,13,14,20,29,30,33,34,35-Dodecahydroxy-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-27-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 - 0.5957 59.57%
Caco-2 - 0.8792 87.92%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.8268 82.68%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7951 79.51%
P-glycoprotein inhibitior + 0.7254 72.54%
P-glycoprotein substrate - 0.6947 69.47%
CYP3A4 substrate + 0.5722 57.22%
CYP2C9 substrate - 0.8017 80.17%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.8634 86.34%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.8422 84.22%
CYP2C8 inhibition + 0.6045 60.45%
CYP inhibitory promiscuity - 0.8960 89.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6794 67.94%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8877 88.77%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6762 67.62%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5580 55.80%
Acute Oral Toxicity (c) III 0.4838 48.38%
Estrogen receptor binding + 0.7527 75.27%
Androgen receptor binding + 0.6975 69.75%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5184 51.84%
PPAR gamma + 0.6942 69.42%
Honey bee toxicity - 0.8114 81.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.8948 89.48%

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 98.53% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.70% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 92.74% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.14% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.89% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 91.68% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.80% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.15% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.03% 94.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.24% 94.00%
CHEMBL3194 P02766 Transthyretin 88.70% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.44% 95.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.95% 83.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.63% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.93% 97.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.40% 96.00%
CHEMBL2581 P07339 Cathepsin D 84.09% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.56% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.67% 91.71%

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.
Stachyurus praecox

Cross-Links

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PubChem 163049915
LOTUS LTS0090881
wikiData Q105325274