(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-hydroxyphenyl)prop-2-enoate

Details

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Internal ID ac48bba1-b814-4164-b592-bb61aaefe7c3
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-hydroxyphenyl)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)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)C)C
InChI InChI=1S/C39H56O3/c1-25(2)28-17-20-36(5)23-24-38(7)29(34(28)36)14-15-31-37(6)21-19-32(35(3,4)30(37)18-22-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-13,16,28-32,34,40H,1,14-15,17-24H2,2-8H3
InChI Key LUJLGKGMUFEQQU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H56O3
Molecular Weight 572.90 g/mol
Exact Mass 572.42294564 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 12.20

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-hydroxyphenyl)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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.01% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL206 P03372 Estrogen receptor alpha 92.91% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.88% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.96% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.19% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.41% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.37% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.36% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 87.14% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.42% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.03% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.34% 89.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.27% 90.93%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.77% 94.97%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.67% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 82.64% 91.19%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 82.18% 83.65%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.89% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.71% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.79% 97.33%

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.
Acacia trineura
Bruguiera cylindrica
Bruguiera parviflora
Ceriops decandra
Ceriops tagal
Diospyros maritima

Cross-Links

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PubChem 73107757
LOTUS LTS0126668
wikiData Q105157475