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(10R,11R)-10-[(14S,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,11,16,17,18,21,22,33,34-undecahydroxy-9,24,31-trioxaheptacyclo[24.8.0.02,7.014,19.020,29.023,28.027,32]tetratriaconta-1(34),2,4,6,14,16,18,20,22,26,28,32-dodecaene-8,13,25,30-tetrone

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 d3356fdb-7082-459f-968e-ecdb1f3ca300
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (10R,11R)-10-[(14S,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,11,16,17,18,21,22,33,34-undecahydroxy-9,24,31-trioxaheptacyclo[24.8.0.02,7.014,19.020,29.023,28.027,32]tetratriaconta-1(34),2,4,6,14,16,18,20,22,26,28,32-dodecaene-8,13,25,30-tetrone
SMILES (Canonical) C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C1=O)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C9C(C1=C(C(=C(C(=C1C(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C1=O)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)[C@H]8[C@@H]9[C@@H](C1=C(C(=C(C(=C1C(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O
InChI InChI=1S/C48H28O29/c49-8-4-12(53)39(43-42-35(64)24-23(48(72)76-42)18(31(60)36(65)34(24)63)15-7(45(69)77-43)3-11(52)27(56)30(15)59)73-44(68)6-2-10(51)26(55)29(58)14(6)17-22-20-19-21(46(70)74-41(20)38(67)33(17)62)16(32(61)37(66)40(19)75-47(22)71)13-5(8)1-9(50)25(54)28(13)57/h1-3,12,35,39,42-43,50-67H,4H2/t12-,35-,39-,42+,43+/m1/s1
InChI Key RGPBPCRAEMVBJF-SUOWWFBESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H28O29
Molecular Weight 1068.70 g/mol
Exact Mass 1068.07162485 g/mol
Topological Polar Surface Area (TPSA) 513.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 2.07
H-Bond Acceptor 29
H-Bond Donor 18
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10R,11R)-10-[(14S,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,11,16,17,18,21,22,33,34-undecahydroxy-9,24,31-trioxaheptacyclo[24.8.0.02,7.014,19.020,29.023,28.027,32]tetratriaconta-1(34),2,4,6,14,16,18,20,22,26,28,32-dodecaene-8,13,25,30-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7655 76.55%
Caco-2 - 0.8779 87.79%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5565 55.65%
OATP2B1 inhibitior + 0.5710 57.10%
OATP1B1 inhibitior + 0.7891 78.91%
OATP1B3 inhibitior + 0.9583 95.83%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6039 60.39%
P-glycoprotein inhibitior + 0.7160 71.60%
P-glycoprotein substrate - 0.6115 61.15%
CYP3A4 substrate + 0.5986 59.86%
CYP2C9 substrate - 0.5684 56.84%
CYP2D6 substrate - 0.8352 83.52%
CYP3A4 inhibition - 0.7647 76.47%
CYP2C9 inhibition - 0.9076 90.76%
CYP2C19 inhibition - 0.9674 96.74%
CYP2D6 inhibition - 0.9500 95.00%
CYP1A2 inhibition - 0.9507 95.07%
CYP2C8 inhibition + 0.4737 47.37%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6894 68.94%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.8798 87.98%
Skin irritation - 0.6208 62.08%
Skin corrosion - 0.9348 93.48%
Ames mutagenesis + 0.6636 66.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7845 78.45%
Micronuclear + 0.8759 87.59%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8429 84.29%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8360 83.60%
Acute Oral Toxicity (c) II 0.3703 37.03%
Estrogen receptor binding + 0.7931 79.31%
Androgen receptor binding + 0.7041 70.41%
Thyroid receptor binding + 0.5313 53.13%
Glucocorticoid receptor binding + 0.5771 57.71%
Aromatase binding + 0.5376 53.76%
PPAR gamma + 0.6994 69.94%
Honey bee toxicity - 0.7303 73.03%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8749 87.49%

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 98.94% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 94.56% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.46% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.51% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.45% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.94% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.63% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.29% 85.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.93% 99.15%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.90% 89.34%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.29% 93.04%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.27% 96.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.73% 91.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.95% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.66% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.88% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.09% 86.33%

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.
Punica granatum

Cross-Links

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PubChem 162883503
LOTUS LTS0010541
wikiData Q105235988