(Z)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol

Details

• Internal ID: 05a4410c-52d6-4d5c-8a24-c95ac8a62f3b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (Z)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC(=CCO)CO)CC=CC2=C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/CO)CC=CC2=C)C
• InChI: InChI=1S/C20H32O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h5-6,10,16,18,21-22H,1,7-9,11-14H2,2-4H3/b17-10-/t16-,18+,19+,20+/m1/s1
• InChI Key: DGCQAKFENCGCNJ-MPZBOKFQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.70

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:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.54%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.00%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.41%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.96%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.28%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.70%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	84.00%	94.75%

Plants that contains it

• Baccharis boliviensis

Cross-Links

• PubChem: 14262594
• LOTUS: LTS0210480
• wikiData: Q104978593