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(1R,2R,20S,40S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,40,46-heptadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,44-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 686e7a3e-031b-447b-8dfa-c4e574588000
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (1R,2R,20S,40S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,40,46-heptadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,44-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H28O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,41-57,62H,4H2/t11-,31-,34+,35-,36-,41-/m0/s1
InChI Key FTFKAWWJGCCSJT-SHAATGSZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O26
Molecular Weight 936.60 g/mol
Exact Mass 936.08688099 g/mol
Topological Polar Surface Area (TPSA) 458.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 26
H-Bond Donor 17
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,20S,40S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,40,46-heptadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,44-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6488 64.88%
Caco-2 - 0.9029 90.29%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6037 60.37%
OATP2B1 inhibitior - 0.5613 56.13%
OATP1B1 inhibitior + 0.8015 80.15%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8042 80.42%
P-glycoprotein inhibitior + 0.6734 67.34%
P-glycoprotein substrate - 0.7147 71.47%
CYP3A4 substrate + 0.5996 59.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8155 81.55%
CYP3A4 inhibition - 0.8546 85.46%
CYP2C9 inhibition - 0.8746 87.46%
CYP2C19 inhibition - 0.9173 91.73%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.8556 85.56%
CYP2C8 inhibition - 0.5694 56.94%
CYP inhibitory promiscuity - 0.9498 94.98%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7242 72.42%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8661 86.61%
Skin irritation - 0.7135 71.35%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8182 81.82%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.6073 60.73%
skin sensitisation - 0.8064 80.64%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.4529 45.29%
Acute Oral Toxicity (c) III 0.3578 35.78%
Estrogen receptor binding + 0.7734 77.34%
Androgen receptor binding + 0.7461 74.61%
Thyroid receptor binding - 0.5162 51.62%
Glucocorticoid receptor binding - 0.4869 48.69%
Aromatase binding - 0.5932 59.32%
PPAR gamma + 0.6913 69.13%
Honey bee toxicity - 0.7225 72.25%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8741 87.41%

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 97.74% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.85% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.42% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.00% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.25% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.90% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.11% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.99% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.28% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.14% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.10% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.74% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.51% 91.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.33% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.01% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.80% 97.09%
CHEMBL4530 P00488 Coagulation factor XIII 80.53% 96.00%

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.
Melaleuca leucadendra

Cross-Links

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PubChem 163048911
LOTUS LTS0180668
wikiData Q105001024