2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde

Details

• Internal ID: 48bfdb95-2bb0-47d3-8740-157c06e1c749
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
• SMILES (Canonical): CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C=O)C)C)C)C
• SMILES (Isomeric): CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C=O)C)C)C)C
• InChI: InChI=1S/C30H48O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h19-20,22-24H,8-18H2,1-7H3
• InChI Key: ONRNCDHSZVITNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 8.10

Synonyms

• ONRNCDHSZVITNY-UHFFFAOYSA-N
• D:A-Friedooleanan-28-al, 3-oxo-
• 2,2,6a,8a,9,12b,14a-Heptamethyl-10-oxoicosahydro-4a(2H)-picenecarbaldehyde #

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.95%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.85%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	88.37%	94.75%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.25%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.12%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.26%	97.25%
CHEMBL1871	P10275	Androgen Receptor	84.41%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.32%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.37%	94.45%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.63%	86.67%
CHEMBL1902	P62942	FK506-binding protein 1A	82.41%	97.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.67%	96.77%

Plants that contains it

• Calophyllum calaba
• Calophyllum inophyllum
• Calophyllum thwaitesii
• Elaeodendron transvaalense
• Euonymus revolutus
• Gymnosporia diversifolia
• Semialarium mexicanum
• Syzygium formosanum

Cross-Links

• PubChem: 586214
• LOTUS: LTS0074787
• wikiData: Q105195080