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(4R,4aS,6aS,6aS,6bR,8aS,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione

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 dee54f07-5e13-4737-a29b-d0099e563642
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4R,4aS,6aS,6aS,6bR,8aS,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
SMILES (Canonical) CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(C(=O)C5)(C)C)C)C)C)C)C
SMILES (Isomeric) C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C)C)C)C)C
InChI InChI=1S/C30H48O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)14-16-30(8)23-17-25(2,3)24(32)18-26(23,4)13-15-29(22,30)7/h19,21-23H,9-18H2,1-8H3/t19-,21+,22-,23+,26-,27+,28-,29+,30-/m0/s1
InChI Key CHJYPPKATUUBNB-ZFKGVFHZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O2
Molecular Weight 440.70 g/mol
Exact Mass 440.365430770 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 8.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,4aS,6aS,6aS,6bR,8aS,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione

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
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.12% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 93.54% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.77% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.67% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.25% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.99% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.96% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.48% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.31% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 85.01% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.88% 91.11%
CHEMBL2581 P07339 Cathepsin D 84.14% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.78% 93.04%
CHEMBL2916 O14746 Telomerase reverse transcriptase 83.24% 90.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.74% 97.05%
CHEMBL204 P00734 Thrombin 82.11% 96.01%
CHEMBL1871 P10275 Androgen Receptor 80.82% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.33% 99.23%

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.
Kokoona zeylanica

Cross-Links

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PubChem 14466312
LOTUS LTS0053586
wikiData Q104958923