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(3,5-Dihydroxy-6,10,13-trimethyl-2-methylidene-4-oxo-16-propan-2-yl-15-tetracyclo[9.7.0.03,7.013,17]octadeca-5,9-dienyl) 3-hydroxy-3,5-dimethylheptanoate

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 74aa792b-6795-4d58-9cb1-71b1a373af7b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
IUPAC Name (3,5-dihydroxy-6,10,13-trimethyl-2-methylidene-4-oxo-16-propan-2-yl-15-tetracyclo[9.7.0.03,7.013,17]octadeca-5,9-dienyl) 3-hydroxy-3,5-dimethylheptanoate
SMILES (Canonical) CCC(C)CC(C)(CC(=O)OC1CC2(CC3C(CC2C1C(C)C)C(=C)C4(C(CC=C3C)C(=C(C4=O)O)C)O)C)O
SMILES (Isomeric) CCC(C)CC(C)(CC(=O)OC1CC2(CC3C(CC2C1C(C)C)C(=C)C4(C(CC=C3C)C(=C(C4=O)O)C)O)C)O
InChI InChI=1S/C34H52O6/c1-10-19(4)14-33(9,38)17-28(35)40-27-16-32(8)15-24-20(5)11-12-25-21(6)30(36)31(37)34(25,39)22(7)23(24)13-26(32)29(27)18(2)3/h11,18-19,23-27,29,36,38-39H,7,10,12-17H2,1-6,8-9H3
InChI Key XCBZBPKHZFIJGF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O6
Molecular Weight 556.80 g/mol
Exact Mass 556.37638937 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 5.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,5-Dihydroxy-6,10,13-trimethyl-2-methylidene-4-oxo-16-propan-2-yl-15-tetracyclo[9.7.0.03,7.013,17]octadeca-5,9-dienyl) 3-hydroxy-3,5-dimethylheptanoate

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.20% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.73% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 97.21% 96.95%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 95.65% 92.68%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.26% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.39% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.42% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.26% 93.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.23% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.95% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.94% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.92% 89.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.30% 97.21%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.40% 90.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.52% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.50% 96.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.32% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.58% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.36% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.09% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 80.99% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.54% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.14% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.06% 97.14%

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 162849104
LOTUS LTS0076322
wikiData Q104200833