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[12-Benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl] benzoate

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 1e66b776-fcac-46d5-a53a-9cc16b185a56
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl] benzoate
SMILES (Canonical) CC1CCCCCCC(C23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)C(CC4(O3)C(=C)C)OC(=O)C9=CC=CC=C9)O)O)CO)O
SMILES (Isomeric) CC1CCCCCCC(C23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)C(CC4(O3)C(=C)C)OC(=O)C9=CC=CC=C9)O)O)CO)O
InChI InChI=1S/C43H52O12/c1-23(2)39-21-29(50-36(46)26-16-10-7-11-17-26)42-31-34(39)53-43(54-39,55-42)28(45)20-14-6-5-9-15-24(3)30-25(4)33(51-37(47)27-18-12-8-13-19-27)41(49,32(30)42)38(48)40(22-44)35(31)52-40/h7-8,10-13,16-19,24-25,28-35,38,44-45,48-49H,1,5-6,9,14-15,20-22H2,2-4H3
InChI Key JKVOKRQJEYPKQG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H52O12
Molecular Weight 760.90 g/mol
Exact Mass 760.34587709 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 5.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [12-Benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl] benzoate

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.12% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 95.89% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.11% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.79% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.41% 93.04%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.33% 94.08%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.85% 81.11%
CHEMBL340 P08684 Cytochrome P450 3A4 87.80% 91.19%
CHEMBL2535 P11166 Glucose transporter 87.66% 98.75%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.04% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.44% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.28% 94.62%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.26% 87.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.23% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.05% 97.09%
CHEMBL5028 O14672 ADAM10 83.75% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.19% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.98% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.63% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.17% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.16% 93.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.05% 90.24%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.01% 89.44%

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 162904163
LOTUS LTS0121243
wikiData Q105130549