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Acremonidin C

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 f7e7b528-212a-4d4a-85b1-c00ada38325b
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name methyl 2-[(1S,2S,12S)-2-acetyloxy-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H26O13/c1-12-8-16-22(19(37)9-12)29(42)33(44)28(41)15-6-7-32(33,30(16)46-13(2)34)11-14-10-20(38)25(26(39)21(14)15)27(40)23-17(35)4-5-18(36)24(23)31(43)45-3/h4-10,15,30,35-39,44H,11H2,1-3H3/t15-,30-,32+,33?/m0/s1
InChI Key SABTZTAQTOWIRM-KSKMTRDGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H26O13
Molecular Weight 630.50 g/mol
Exact Mass 630.13734088 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 4.20

Synonyms

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methyl 2-[(1S,2S,12S)-2-acetyloxy-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate
Methyl 2-((1S,2S,12S)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo(10.7.2.0,.0,.0,)henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl)-3,6-dihydroxybenzoic acid
methyl 2-((1S,2S,12S)-2-acetyloxy-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo(10.7.2.01,10.03,8.013,18)henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl)-3,6-dihydroxybenzoate
Methyl 2-[(1S,2S,12S)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0,.0,.0,]henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid
RefChem:109357
701914-79-6
CHEBI:216072

2D Structure

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2D Structure of Acremonidin C

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 99.84% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.39% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 98.22% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.26% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.22% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.58% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.72% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.66% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.13% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.98% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.76% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.20% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.67% 91.07%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.35% 91.79%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.73% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.33% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.00% 83.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.38% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.08% 96.38%
CHEMBL5028 O14672 ADAM10 82.24% 97.50%
CHEMBL2056 P21728 Dopamine D1 receptor 80.64% 91.00%
CHEMBL4208 P20618 Proteasome component C5 80.05% 90.00%

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 10031950
LOTUS LTS0056879
wikiData Q77498972