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(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-3-one

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 176d93a3-d7cc-48ad-9a8d-4ccf2645220e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-3-one
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)C)C)C)(C)CO)O)C)C
SMILES (Isomeric) C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C(=O)C2)(C)C)C
InChI InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)17-24(25)33/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26-,27-,28+,29+,30+/m0/s1
InChI Key IPZBDVYNLAGJFF-KSSUOHJISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 6.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-3-one

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 93.19% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.38% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.35% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.01% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.68% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.44% 97.25%
CHEMBL2916 O14746 Telomerase reverse transcriptase 88.84% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.07% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.59% 100.00%
CHEMBL2581 P07339 Cathepsin D 83.53% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.17% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.44% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.60% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.59% 93.00%

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.
Phaseolus vulgaris

Cross-Links

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PubChem 162923285
LOTUS LTS0144467
wikiData Q105117600