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[(10R,11R,12R,13R,15R)-3,4,5,12,13,21,25,26,27-nonahydroxy-8,18-dioxo-9,14,17,23,30-pentaoxahexacyclo[17.12.0.02,7.010,15.022,31.024,29]hentriaconta-1(31),2,4,6,19,21,24(29),25,27-nonaen-11-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 19127c21-340a-42fd-912a-726fbaa3cd69
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11R,12R,13R,15R)-3,4,5,12,13,21,25,26,27-nonahydroxy-8,18-dioxo-9,14,17,23,30-pentaoxahexacyclo[17.12.0.02,7.010,15.022,31.024,29]hentriaconta-1(31),2,4,6,19,21,24(29),25,27-nonaen-11-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C6C(=C(C=C5C(=O)O1)O)OC7=C(O6)C=C(C(=C7O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C6C(=C(C=C5C(=O)O1)O)OC7=C(O6)C=C(C(=C7O)O)O)O)O)O
InChI InChI=1S/C33H24O21/c34-10-1-7(2-11(35)19(10)39)30(45)54-29-24(44)33(48)51-16-6-49-31(46)9-4-14(38)25-28(50-15-5-13(37)21(41)23(43)26(15)52-25)18(9)17-8(32(47)53-27(16)29)3-12(36)20(40)22(17)42/h1-5,16,24,27,29,33-44,48H,6H2/t16-,24-,27-,29-,33-/m1/s1
InChI Key MAXKGPWNOZDAPO-PMLMINKNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H24O21
Molecular Weight 756.50 g/mol
Exact Mass 756.08100777 g/mol
Topological Polar Surface Area (TPSA) 349.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.31
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(10R,11R,12R,13R,15R)-3,4,5,12,13,21,25,26,27-nonahydroxy-8,18-dioxo-9,14,17,23,30-pentaoxahexacyclo[17.12.0.02,7.010,15.022,31.024,29]hentriaconta-1(31),2,4,6,19,21,24(29),25,27-nonaen-11-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 - 0.5957 59.57%
Caco-2 - 0.8993 89.93%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 0.5687 56.87%
OATP1B1 inhibitior + 0.7160 71.60%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7299 72.99%
P-glycoprotein inhibitior + 0.7029 70.29%
P-glycoprotein substrate - 0.6015 60.15%
CYP3A4 substrate + 0.6494 64.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8452 84.52%
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 + 0.6640 66.40%
CYP inhibitory promiscuity - 0.8960 89.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6794 67.94%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8753 87.53%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7615 76.15%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8482 84.82%
Acute Oral Toxicity (c) III 0.4838 48.38%
Estrogen receptor binding + 0.7418 74.18%
Androgen receptor binding + 0.6853 68.53%
Thyroid receptor binding - 0.5114 51.14%
Glucocorticoid receptor binding - 0.4669 46.69%
Aromatase binding - 0.5093 50.93%
PPAR gamma + 0.6710 67.10%
Honey bee toxicity - 0.7026 70.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
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 98.90% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.19% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.13% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.48% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.25% 99.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.75% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.29% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.23% 86.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.50% 83.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.97% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.89% 99.17%
CHEMBL4208 P20618 Proteasome component C5 84.65% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.97% 94.80%
CHEMBL3194 P02766 Transthyretin 83.78% 90.71%
CHEMBL2581 P07339 Cathepsin D 82.87% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.12% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 80.94% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.54% 95.17%
CHEMBL3401 O75469 Pregnane X receptor 80.38% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.28% 92.62%

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.
Syzygium aromaticum

Cross-Links

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PubChem 102445430
LOTUS LTS0048713
wikiData Q105160562