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CID 16745528

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 8924cf31-0b9f-4eb0-ac20-3df570ba880c
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H](CC2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C
InChI InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21+,27+/m1/s1
InChI Key CGWKMZYZZCWGCK-DITIAMETSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C27H30O8
Molecular Weight 482.50 g/mol
Exact Mass 482.19406791 g/mol
Topological Polar Surface Area (TPSA) 89.50 Ų
XlogP 4.10

Synonyms

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MLS000728489
CHEMBL1444176
HMS2214O11
SMR000445696
[(1S,12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate

2D Structure

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2D Structure of CID 16745528

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL2392 P06746 DNA polymerase beta 562.3 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.38% 94.80%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.58% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.35% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.87% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.67% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.75% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.75% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.62% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.35% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.21% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.72% 98.75%
CHEMBL1902 P62942 FK506-binding protein 1A 84.38% 97.05%
CHEMBL3401 O75469 Pregnane X receptor 83.60% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.11% 95.89%
CHEMBL2535 P11166 Glucose transporter 83.00% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.20% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.95% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.52% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.43% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.83% 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.
Kadsura heteroclita

Cross-Links

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PubChem 16745528
LOTUS LTS0081338
wikiData Q104958320