(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

Details

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Internal ID 313104f1-77fc-47ec-b2d4-26694812b69a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
SMILES (Canonical) CC(C)C1CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
SMILES (Isomeric) CC(C)[C@H]1CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C
InChI InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29-,30-/m1/s1
InChI Key LSACXWBGTOJFEP-PLFSCLRPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O
Molecular Weight 426.70 g/mol
Exact Mass 426.386166214 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 9.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

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 92.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.19% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.15% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.18% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.99% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.86% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.86% 97.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.13% 85.30%
CHEMBL1937 Q92769 Histone deacetylase 2 88.09% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.09% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.64% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.01% 97.25%

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.
Taraxacum japonicum

Cross-Links

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PubChem 162976445
LOTUS LTS0080827
wikiData Q105156435