[(10S,11S,12R,13S,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate

Details

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Internal ID 69261514-2a39-4573-a6ed-0e18d0c497dc
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10S,11S,12R,13S,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C6C7=C5C(=O)OC8=C(C(=C(C9=C(C(=C(C=C9C(=O)O1)O)O)O)C(=C78)C(=O)O6)O)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C6C7=C5C(=O)OC8=C(C(=C(C9=C(C(=C(C=C9C(=O)O1)O)O)O)C(=C78)C(=O)O6)O)O)O)O)O)O)O
InChI InChI=1S/C41H26O26/c42-9-1-6(2-10(43)22(9)46)36(56)67-35-31(55)32-13(63-41(35)61)5-62-37(57)7-3-11(44)23(47)25(49)14(7)16-20-18-19-21(40(60)66-33(18)29(53)27(16)51)17(28(52)30(54)34(19)65-39(20)59)15-8(38(58)64-32)4-12(45)24(48)26(15)50/h1-4,13,31-32,35,41-55,61H,5H2/t13-,31+,32-,35-,41+/m1/s1
InChI Key GXNAJCYGMNREKO-DVHASCOZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H26O26
Molecular Weight 934.60 g/mol
Exact Mass 934.07123093 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.00
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(10S,11S,12R,13S,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-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 - 0.5957 59.57%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 0.5698 56.98%
OATP1B1 inhibitior + 0.7355 73.55%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7727 77.27%
P-glycoprotein inhibitior + 0.7188 71.88%
P-glycoprotein substrate - 0.5416 54.16%
CYP3A4 substrate + 0.6488 64.88%
CYP2C9 substrate - 0.8076 80.76%
CYP2D6 substrate - 0.8520 85.20%
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 + 0.6563 65.63%
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 - 0.8886 88.86%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis + 0.5336 53.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7015 70.15%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9411 94.11%
Acute Oral Toxicity (c) III 0.4838 48.38%
Estrogen receptor binding + 0.7949 79.49%
Androgen receptor binding + 0.7298 72.98%
Thyroid receptor binding + 0.5232 52.32%
Glucocorticoid receptor binding + 0.5735 57.35%
Aromatase binding + 0.5562 55.62%
PPAR gamma + 0.7030 70.30%
Honey bee toxicity - 0.7493 74.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
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 98.79% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.48% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.51% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.98% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL3194 P02766 Transthyretin 89.82% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.18% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.78% 95.17%
CHEMBL2581 P07339 Cathepsin D 88.72% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.19% 89.34%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.10% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.70% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.62% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.53% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.48% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.13% 96.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.02% 96.95%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.39% 94.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.91% 99.17%
CHEMBL4208 P20618 Proteasome component C5 82.49% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.18% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.05% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.79% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 81.51% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 80.55% 92.50%

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 163048086
LOTUS LTS0156442
wikiData Q105023213