4,4,6a,6b,8a,11,11,14b-Octamethyl-1,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydro-2H-picen-3-one

Details

• Internal ID: e316fe96-f3d0-42a4-97d0-0d80c581f75f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
• InChI: InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3
• InChI Key: LIIFBMGUDSHTOU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O
• Molecular Weight: 424.70 g/mol
• Exact Mass: 424.370516150 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 8.80

Synonyms

• beta-Amyron
• 4,4,6a,6b,8a,11,11,14b-Octamethyl-1,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydro-2H-picen-3-one
• Olean-12-en-3-one #
• LIIFBMGUDSHTOU-UHFFFAOYSA-N
• (4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
• LS-15291

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	91.69%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.14%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.82%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.90%	82.69%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.40%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.16%	94.78%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.24%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	84.13%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	83.86%	95.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.05%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.89%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.38%	96.09%
CHEMBL4302	P08183	P-glycoprotein 1	81.25%	92.98%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.42%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.32%	92.94%

Plants that contains it

• Adiantum capillus-veneris
• Aglaia lawii
• Alstonia boonei
• Arabidopsis thaliana
• Bambusa chungii
• Canarium zeylanicum
• Cordiera macrophylla
• Cyclocarya paliurus
• Drypetes gossweileri
• Ekebergia pterophylla
• Erythrophleum fordii
• Euphorbia bivonae
• Euphorbia drupifera
• Excoecaria agallocha
• Ficus pandurata
• Gymnosporia emarginata
• Ixeris chinensis
• Lophanthera lactescens
• Macaranga tanarius
• Manihot esculenta
• Muntingia calabura
• Picris hieracioides
• Pterocarpus santalinus
• Salacia chinensis
• Senecio chionophilus
• Senecio crassissimus
• Solidago nemoralis
• Trattinnickia burserifolia
• Tridax procumbens
• Viburnum opulus
• Zanthoxylum beecheyanum

Cross-Links

• PubChem: 612782
• LOTUS: LTS0256984
• wikiData: Q104170967