4-O-[[(1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate

Details

• Internal ID: a7b362fa-cf3e-474a-94ea-5ed54936f560
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 4-O-[[(1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
• SMILES (Canonical): CC1=CCCC2C1(CCC(C2(C)CCC3=COC=C3)COC(=O)CCC(=O)OC)C
• SMILES (Isomeric): CC1=CCC[C@H]2[C@]1(CC[C@H]([C@]2(C)CCC3=COC=C3)COC(=O)CCC(=O)OC)C
• InChI: InChI=1S/C25H36O5/c1-18-6-5-7-21-24(18,2)14-11-20(17-30-23(27)9-8-22(26)28-4)25(21,3)13-10-19-12-15-29-16-19/h6,12,15-16,20-21H,5,7-11,13-14,17H2,1-4H3/t20-,21-,24-,25-/m0/s1
• InChI Key: OYHUVLDVWBMUEA-NBMBROAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₅
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.25627424 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 5.20

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
CHEMBL4040	P28482	MAP kinase ERK2	99.90%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.78%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.28%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	91.84%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.38%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.95%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.82%	94.80%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.69%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.10%	98.95%
CHEMBL5028	O14672	ADAM10	85.65%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.74%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.75%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.64%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.30%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.18%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.32%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.31%	93.00%

Plants that contains it

• Baccharis boliviensis

Cross-Links

• PubChem: 14262652
• LOTUS: LTS0073156
• wikiData: Q105203314