Dihydroedulan I

Details

• Internal ID: 25b63e28-b75f-4d15-95d5-f39091152e6f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (2S,4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
• SMILES (Canonical): CC1CCC2C(CC=CC2(O1)C)(C)C
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@](O1)(C=CCC2(C)C)C
• InChI: InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13+/m0/s1
• InChI Key: IVTQSEFLDHBCDZ-DMDPSCGWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O
• Molecular Weight: 194.31 g/mol
• Exact Mass: 194.167065321 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.40

Synonyms

• IVTQSEFLDHBCDZ-DMDPSCGWSA-N
• Q67879843

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	96.84%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.26%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.63%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.09%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.71%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.57%	96.09%
CHEMBL325	Q13547	Histone deacetylase 1	84.04%	95.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.04%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.85%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.36%	100.00%

Plants that contains it

• Mentha aquatica

Cross-Links

• PubChem: 91746670
• LOTUS: LTS0113233
• wikiData: Q67879843