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CID 16169191

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 99ad0453-8b1c-4ae3-93c6-f4ca4c75d210
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C48H32O31/c49-15-1-9(42(66)67)2-21(27(15)55)74-38-14(7-20(54)32(60)37(38)65)47(72)79-48-41-40(77-45(70)12-5-18(52)30(58)35(63)25(12)26-13(46(71)78-41)6-19(53)31(59)36(26)64)39-22(75-48)8-73-43(68)10-3-16(50)28(56)33(61)23(10)24-11(44(69)76-39)4-17(51)29(57)34(24)62/h1-7,22,39-41,48-65H,8H2,(H,66,67)/t22-,39-,40+,41-,48-/m1/s1
InChI Key WGJXEOWVZFMOMC-DNXXSLJZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H32O31
Molecular Weight 1104.70 g/mol
Exact Mass 1104.09275422 g/mol
Topological Polar Surface Area (TPSA) 531.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 30
H-Bond Donor 18
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 16169191

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6260 62.60%
Caco-2 - 0.8734 87.34%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.7099 70.99%
OATP1B1 inhibitior + 0.8004 80.04%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8684 86.84%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate - 0.6355 63.55%
CYP3A4 substrate + 0.6168 61.68%
CYP2C9 substrate - 0.6008 60.08%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.8556 85.56%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.8499 84.99%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.8350 83.50%
CYP2C8 inhibition + 0.7626 76.26%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8855 88.55%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6591 65.91%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6132 61.32%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7687 76.87%
Androgen receptor binding + 0.7295 72.95%
Thyroid receptor binding + 0.5479 54.79%
Glucocorticoid receptor binding - 0.4738 47.38%
Aromatase binding + 0.5484 54.84%
PPAR gamma + 0.7159 71.59%
Honey bee toxicity - 0.8031 80.31%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.8919 89.19%

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 97.16% 91.11%
CHEMBL3194 P02766 Transthyretin 95.04% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.84% 97.21%
CHEMBL1951 P21397 Monoamine oxidase A 92.37% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.10% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.66% 95.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.90% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.40% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.13% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.88% 83.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.44% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.70% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.63% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.42% 95.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.38% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.33% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.09% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.06% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.33% 95.89%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 83.06% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.58% 89.34%
CHEMBL2535 P11166 Glucose transporter 82.53% 98.75%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.26% 83.57%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.65% 96.00%
CHEMBL2581 P07339 Cathepsin D 81.10% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 80.68% 94.73%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.44% 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.
Rosa laevigata

Cross-Links

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PubChem 16169191
LOTUS LTS0239507
wikiData Q105304568