2,3,6,9-Tetramethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4,8-diol

Details

• Internal ID: 20abe3bc-d234-41ab-be7e-9ab22a0b4e82
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 2,3,6,9-tetramethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4,8-diol
• SMILES (Canonical): C=C1CC(C2C(C3C1CC(C3=C)O)OC(=C)C2=C)O
• SMILES (Isomeric): C=C1CC(C2C(C3C1CC(C3=C)O)OC(=C)C2=C)O
• InChI: InChI=1S/C16H20O3/c1-7-5-13(18)15-8(2)10(4)19-16(15)14-9(3)12(17)6-11(7)14/h11-18H,1-6H2
• InChI Key: OLSOYTHXHBNGLE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₃
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.90

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	88.75%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.88%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.09%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.49%	96.61%
CHEMBL308	P06493	Cyclin-dependent kinase 1	84.87%	91.73%
CHEMBL1977	P11473	Vitamin D receptor	82.89%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.55%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.87%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.78%	100.00%

Plants that contains it

• Crepis crocea

Cross-Links

• PubChem: 162871089
• LOTUS: LTS0157570
• wikiData: Q105194115