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(3a,5a,5b,8,8,11a-Hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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 b3eee71f-53fb-4130-9ecd-fadff770b5ee
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
SMILES (Isomeric) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
InChI InChI=1S/C40H58O4/c1-25(2)27-16-19-37(5)22-23-39(7)28(35(27)37)12-14-32-38(6)20-18-33(36(3,4)31(38)17-21-40(32,39)8)44-34(42)15-11-26-10-13-29(41)30(24-26)43-9/h10-11,13,15,24,27-28,31-33,35,41H,1,12,14,16-23H2,2-9H3
InChI Key CWBPOOVULYCSDV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O4
Molecular Weight 602.90 g/mol
Exact Mass 602.43351033 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 12.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3a,5a,5b,8,8,11a-Hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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 99.07% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.81% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 97.21% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.98% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.54% 95.56%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 91.74% 83.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.17% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.90% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.83% 92.62%
CHEMBL3194 P02766 Transthyretin 87.41% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.78% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.27% 91.19%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.87% 85.30%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.18% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.06% 97.09%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 83.76% 100.00%
CHEMBL2535 P11166 Glucose transporter 83.59% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.22% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.42% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.17% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.51% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.04% 96.95%

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.
Ceriops decandra
Ceriops tagal

Cross-Links

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PubChem 162887614
LOTUS LTS0188953
wikiData Q104971145