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(2,12-Dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-5-yl) 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-6-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 bceb5e4f-c305-4008-9a49-2ceadf3673a8
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-5-yl) 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-6-carboxylate
SMILES (Canonical) CC12CCCC3(C1CCC45C3(CCC(C4)C(C5)(C(=O)OC67CCC8(C(C6)(CCC9C81CCCC9(C(=O)O1)C)C(=O)C7=C)C)O)C)OC2=O
SMILES (Isomeric) CC12CCCC3(C1CCC45C3(CCC(C4)C(C5)(C(=O)OC67CCC8(C(C6)(CCC9C81CCCC9(C(=O)O1)C)C(=O)C7=C)C)O)C)OC2=O
InChI InChI=1S/C40H52O8/c1-23-27(41)36-17-10-26-32(3)12-7-14-40(26,48-29(32)43)34(36,5)18-19-37(23,22-36)46-30(44)38(45)21-35-16-9-25-31(2)11-6-13-39(25,47-28(31)42)33(35,4)15-8-24(38)20-35/h24-26,45H,1,6-22H2,2-5H3
InChI Key YECCQPBETSFSNY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H52O8
Molecular Weight 660.80 g/mol
Exact Mass 660.36621861 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 5.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,12-Dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-5-yl) 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-6-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 96.03% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.20% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.85% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.32% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.29% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.26% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.60% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.17% 91.07%
CHEMBL2581 P07339 Cathepsin D 84.79% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.70% 85.14%
CHEMBL259 P32245 Melanocortin receptor 4 83.32% 95.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.29% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.95% 96.38%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.35% 90.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.92% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.91% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.87% 82.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.43% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.21% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.19% 94.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.24% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.08% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.00% 95.50%

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.
Parinari campestris

Cross-Links

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PubChem 162930625
LOTUS LTS0077581
wikiData Q105347151