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5,6,7,10,11,12,23,24,25,28,29,30,36,37-Tetradecahydroxy-2,15,20,33,40-pentaoxo-16,19,34,39-tetraoxaoctacyclo[36.3.1.03,8.04,41.09,14.017,35.021,26.027,32]dotetraconta-3(8),4,6,9,11,13,21,23,25,27,29,31-dodecaene-42-carboxylic 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 57afcf03-720d-4b52-81ff-7915ca2b225d
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 5,6,7,10,11,12,23,24,25,28,29,30,36,37-tetradecahydroxy-2,15,20,33,40-pentaoxo-16,19,34,39-tetraoxaoctacyclo[36.3.1.03,8.04,41.09,14.017,35.021,26.027,32]dotetraconta-3(8),4,6,9,11,13,21,23,25,27,29,31-dodecaene-42-carboxylic acid
SMILES (Canonical) C1C2C(C(C(C3C(C4C(C5=C(C(=C(C(=C5C4=O)C6=C(C(=C(C=C6C(=O)O2)O)O)O)O)O)O)C(=O)O3)C(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C(C(C3C(C4C(C5=C(C(=C(C(=C5C4=O)C6=C(C(=C(C=C6C(=O)O2)O)O)O)O)O)O)C(=O)O3)C(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C39H28O25/c40-8-1-5-12(25(47)21(8)43)13-6(2-9(41)22(44)26(13)48)38(59)63-33-11(4-61-36(5)57)62-37(58)7-3-10(42)23(45)27(49)14(7)15-16-17(29(51)30(52)28(15)50)19-18(24(16)46)20(35(55)56)34(64-39(19)60)32(54)31(33)53/h1-3,11,18-20,31-34,40-45,47-54H,4H2,(H,55,56)
InChI Key FGIMIZIDFOTCKL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H28O25
Molecular Weight 896.60 g/mol
Exact Mass 896.09196637 g/mol
Topological Polar Surface Area (TPSA) 443.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.33
H-Bond Acceptor 24
H-Bond Donor 15
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,6,7,10,11,12,23,24,25,28,29,30,36,37-Tetradecahydroxy-2,15,20,33,40-pentaoxo-16,19,34,39-tetraoxaoctacyclo[36.3.1.03,8.04,41.09,14.017,35.021,26.027,32]dotetraconta-3(8),4,6,9,11,13,21,23,25,27,29,31-dodecaene-42-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4817 48.17%
Caco-2 - 0.8992 89.92%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6274 62.74%
OATP2B1 inhibitior - 0.7070 70.70%
OATP1B1 inhibitior + 0.8351 83.51%
OATP1B3 inhibitior + 0.9639 96.39%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8671 86.71%
P-glycoprotein inhibitior + 0.6822 68.22%
P-glycoprotein substrate - 0.5354 53.54%
CYP3A4 substrate + 0.6155 61.55%
CYP2C9 substrate - 0.7952 79.52%
CYP2D6 substrate - 0.8595 85.95%
CYP3A4 inhibition - 0.8280 82.80%
CYP2C9 inhibition - 0.7356 73.56%
CYP2C19 inhibition - 0.8297 82.97%
CYP2D6 inhibition - 0.8957 89.57%
CYP1A2 inhibition - 0.7731 77.31%
CYP2C8 inhibition + 0.5430 54.30%
CYP inhibitory promiscuity - 0.9247 92.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6606 66.06%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.8814 88.14%
Skin irritation - 0.7266 72.66%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.6055 60.55%
Human Ether-a-go-go-Related Gene inhibition + 0.7630 76.30%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.8295 82.95%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5675 56.75%
Acute Oral Toxicity (c) III 0.3178 31.78%
Estrogen receptor binding + 0.7702 77.02%
Androgen receptor binding + 0.7235 72.35%
Thyroid receptor binding + 0.5148 51.48%
Glucocorticoid receptor binding - 0.5474 54.74%
Aromatase binding - 0.5597 55.97%
PPAR gamma + 0.6977 69.77%
Honey bee toxicity - 0.7354 73.54%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8910 89.10%

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 98.29% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 94.26% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.59% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.99% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.84% 96.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.25% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.04% 85.14%
CHEMBL2581 P07339 Cathepsin D 89.43% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.12% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.04% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.73% 99.17%
CHEMBL2535 P11166 Glucose transporter 82.07% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.85% 94.00%
CHEMBL3194 P02766 Transthyretin 81.50% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.35% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.06% 100.00%

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.
Combretum indicum

Cross-Links

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PubChem 163044847
LOTUS LTS0049054
wikiData Q104994906