2-[4-Hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]cyclohexylidene]propanal

Details

• Internal ID: 11a4738d-30f7-4431-aa9b-aab40813c10c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]cyclohexylidene]propanal
• SMILES (Canonical): CC1CC=C(C(C1(C)C)C=CC(=CCCC2(C(C(=C(C)C=O)CCC2(C)O)CCCO)CO)C)C
• SMILES (Isomeric): CC1CC=C(C(C1(C)C)C=CC(=CCCC2(C(C(=C(C)C=O)CCC2(C)O)CCCO)CO)C)C
• InChI: InChI=1S/C31H50O4/c1-22(12-15-27-23(2)13-14-25(4)29(27,5)6)10-8-17-31(21-34)28(11-9-19-32)26(24(3)20-33)16-18-30(31,7)35/h10,12-13,15,20,25,27-28,32,34-35H,8-9,11,14,16-19,21H2,1-7H3
• InChI Key: CUWJDZXEDIUEEW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₄
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.37091007 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3638	Q8IV61	RAS guanyl releasing protein 3	15.5 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.31%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.52%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	86.23%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.67%	96.90%
CHEMBL2581	P07339	Cathepsin D	84.33%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.64%	90.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.40%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.04%	89.00%

Plants that contains it

• Iris pallida

Cross-Links

• PubChem: 3751
• LOTUS: LTS0124788
• wikiData: Q104970538