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Methyl 7'-chloro-4'-[2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3',5-dihydroxy-8'-methoxy-6',7-dimethyl-4-oxospiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]deca-4,8-diene]-1'-carboxylate

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 8177b7fa-984a-4293-9221-749670721340
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name methyl 7'-chloro-4'-[2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3',5-dihydroxy-8'-methoxy-6',7-dimethyl-4-oxospiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]deca-4,8-diene]-1'-carboxylate
SMILES (Canonical) CC1=CC(=C2C(=C1)OC3(C4(CC5(C=C(C3(C5(C(=C4)OC)Cl)O)C6=CC(C7C(C6O)(O7)CC=C(C)C)O)C)C(=O)OC)OC2=O)O
SMILES (Isomeric) CC1=CC(=C2C(=C1)OC3(C4(CC5(C=C(C3(C5(C(=C4)OC)Cl)O)C6=CC(C7C(C6O)(O7)CC=C(C)C)O)C)C(=O)OC)OC2=O)O
InChI InChI=1S/C33H35ClO11/c1-15(2)7-8-30-24(37)17(11-20(36)25(30)44-30)18-12-28(4)14-29(27(39)42-6)13-22(41-5)31(28,34)32(18,40)33(29)43-21-10-16(3)9-19(35)23(21)26(38)45-33/h7,9-13,20,24-25,35-37,40H,8,14H2,1-6H3
InChI Key YSIJCTYIYPFVHE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H35ClO11
Molecular Weight 643.10 g/mol
Exact Mass 642.1867896 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 7'-chloro-4'-[2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3',5-dihydroxy-8'-methoxy-6',7-dimethyl-4-oxospiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]deca-4,8-diene]-1'-carboxylate

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
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 99.89% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.48% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.00% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.34% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.82% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.84% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 92.43% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.77% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.90% 94.80%
CHEMBL261 P00915 Carbonic anhydrase I 89.36% 96.76%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.22% 96.95%
CHEMBL4208 P20618 Proteasome component C5 88.39% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.99% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.89% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.19% 96.77%
CHEMBL5028 O14672 ADAM10 82.84% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.19% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.19% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.64% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.55% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.13% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.91% 89.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.75% 85.30%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 76187358
LOTUS LTS0099192
wikiData Q104202031