CID 12313706

Details

• Internal ID: 75f5b4b3-0850-4e00-bc73-86ee3174cf80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 7-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
• SMILES (Canonical): CC1CCC23COC(=O)C2=CCCC3C1(C)CC(C4=CC(=O)OC4)O
• SMILES (Isomeric): CC1CCC23COC(=O)C2=CCCC3C1(C)CC(C4=CC(=O)OC4)O
• InChI: InChI=1S/C20H26O5/c1-12-6-7-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)9-15(21)13-8-17(22)24-10-13/h4,8,12,15-16,21H,3,5-7,9-11H2,1-2H3
• InChI Key: SEWAMCRXYDZJCV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.50

Synonyms

• 7-[2-(2,5-Dihydro-5-oxofuran-3-yl)-2-hydroxyethyl]-6,6a,7,8,9,10-hexahydro-7,8-dimethylnaphtho[1,8a-
• 7-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

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	98.03%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.22%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.72%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.76%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.85%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.98%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.65%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.32%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.20%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	85.34%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.06%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.64%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.96%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	81.25%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.15%	93.04%

Plants that contains it

• Chaiturus marrubiastrum
• Olearia heterocarpa
• Salvia splendens

Cross-Links

• PubChem: 12313706
• LOTUS: LTS0183947
• wikiData: Q105251564