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(1,3-dioxoisoindol-2-yl)methyl (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate

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 224780a9-4fd4-44a9-bf10-6b928d1ebb43
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1,3-dioxoisoindol-2-yl)methyl (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
SMILES (Canonical) CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)OCN5C(=O)C6=CC=CC=C6C5=O
SMILES (Isomeric) CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)OCN5C(=O)C6=CC=CC=C6C5=O
InChI InChI=1S/C42H55NO7/c1-24(2)25(3)14-15-29(38(48)49-23-43-36(46)27-12-10-11-13-28(27)37(43)47)35-32(45)22-42(9)31-16-17-33-39(5,6)34(50-26(4)44)19-20-40(33,7)30(31)18-21-41(35,42)8/h10-13,16,18,24,29,32-35,45H,3,14-15,17,19-23H2,1-2,4-9H3/t29-,32-,33+,34-,35+,40-,41-,42+/m1/s1
InChI Key AEIODDCOGPFVEZ-OMMDDGHJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H55NO7
Molecular Weight 685.90 g/mol
Exact Mass 685.39785309 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 8.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1,3-dioxoisoindol-2-yl)methyl (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate

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
CHEMBL2581 P07339 Cathepsin D 99.44% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.09% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.87% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.74% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 98.44% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.78% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.22% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.64% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.88% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.58% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.02% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 85.58% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.50% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.37% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.20% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.42% 89.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.88% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.78% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.75% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.61% 99.23%

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 15226718
LOTUS LTS0131029
wikiData Q104910086