Spiro[furan-3(2H),1'(2'H)-naphthalene]-5'-acetic acid, 5-(3-furanyl)decahydro-2,4'-dihydroxy-2',4'a,5',8'a-tetrakis(hydroxymethyl)-6'-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-, (1'R,2R,2'R,4'R,4'aS,5S,5'R,6'R,8'aR)-

Details

• Internal ID: 171255af-871e-430c-af49-a6d8cfe64de0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 2-[5'-(furan-3-yl)-2',8-dihydroxy-1,4a,6,8a-tetrakis(hydroxymethyl)-2-(2-methylbut-2-enoyloxy)spiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]acetic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1CCC2(C3(CC(OC3O)C4=COC=C4)C(CC(C2(C1(CC(=O)O)CO)CO)O)CO)CO
• SMILES (Isomeric): CC=C(C)C(=O)OC1CCC2(C3(CC(OC3O)C4=COC=C4)C(CC(C2(C1(CC(=O)O)CO)CO)O)CO)CO
• InChI: InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)
• InChI Key: CPJNTZBFGMGXON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₁₂
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.25197671 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: -0.50

Synonyms

• 143183-60-2
• Spiro[furan-3(2H),1'(2'H)-naphthalene]-5'-acetic acid, 5-(3-furanyl)decahydro-2,4'-dihydroxy-2',4'a,5',8'a-tetrakis(hydroxymethyl)-6'-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-, (1'R,2R,2'R,4'R,4'aS,5S,5'R,6'R,8'aR)-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.02%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.47%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.37%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.89%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.44%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	93.19%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.26%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.53%	93.00%
CHEMBL2581	P07339	Cathepsin D	88.16%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.31%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.67%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.90%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.71%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.10%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.85%	95.93%
CHEMBL5028	O14672	ADAM10	82.09%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.96%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.35%	90.24%

Plants that contains it

• Musa balbisiana

Cross-Links

• PubChem: 163037734
• LOTUS: LTS0186373
• wikiData: Q104967596