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(1R,2R,19S,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-20-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-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 d6bf3793-2398-44a2-aa05-37ba68895cb7
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (1R,2R,19S,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-20-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
SMILES (Canonical) C1C2C(C3C(C(O2)CC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)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) C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)CC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)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/C42H30O25/c43-14(9-1-15(44)27(50)16(45)2-9)7-21-36-38(67-42(62)13-6-20(49)31(54)35(58)26(13)25-12(40(60)65-36)5-19(48)30(53)34(25)57)37-22(64-21)8-63-39(59)10-3-17(46)28(51)32(55)23(10)24-11(41(61)66-37)4-18(47)29(52)33(24)56/h1-6,21-22,36-38,44-58H,7-8H2/t21-,22+,36-,37+,38+/m0/s1
InChI Key QXHMPIGPMUUTTM-BWMOGTIPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H30O25
Molecular Weight 934.70 g/mol
Exact Mass 934.10761644 g/mol
Topological Polar Surface Area (TPSA) 435.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.11
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,19S,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-20-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5502 55.02%
Caco-2 - 0.8798 87.98%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6620 66.20%
OATP2B1 inhibitior + 0.5751 57.51%
OATP1B1 inhibitior + 0.7390 73.90%
OATP1B3 inhibitior + 0.8999 89.99%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8987 89.87%
P-glycoprotein inhibitior + 0.7486 74.86%
P-glycoprotein substrate - 0.7176 71.76%
CYP3A4 substrate + 0.5733 57.33%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.8011 80.11%
CYP2C9 inhibition - 0.8741 87.41%
CYP2C19 inhibition - 0.8914 89.14%
CYP2D6 inhibition - 0.9525 95.25%
CYP1A2 inhibition - 0.8795 87.95%
CYP2C8 inhibition - 0.6133 61.33%
CYP inhibitory promiscuity - 0.9359 93.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7567 75.67%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8708 87.08%
Skin irritation - 0.7810 78.10%
Skin corrosion - 0.9568 95.68%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8119 81.19%
Micronuclear + 0.6333 63.33%
Hepatotoxicity + 0.5158 51.58%
skin sensitisation - 0.8216 82.16%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7041 70.41%
Acute Oral Toxicity (c) III 0.4093 40.93%
Estrogen receptor binding + 0.7832 78.32%
Androgen receptor binding + 0.7324 73.24%
Thyroid receptor binding + 0.5137 51.37%
Glucocorticoid receptor binding + 0.5732 57.32%
Aromatase binding - 0.5387 53.87%
PPAR gamma + 0.7222 72.22%
Honey bee toxicity - 0.8499 84.99%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9262 92.62%

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 98.54% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.78% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.50% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.47% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.50% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.02% 96.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.99% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.31% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.19% 97.21%
CHEMBL4208 P20618 Proteasome component C5 83.13% 90.00%
CHEMBL2581 P07339 Cathepsin D 82.76% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 82.63% 94.73%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.28% 91.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.20% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.93% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.73% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.36% 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.
Terminalia arjuna

Cross-Links

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PubChem 162817370
LOTUS LTS0265897
wikiData Q105229614