Montanin A

Details

• Internal ID: 7be56f9d-54ac-4398-9fc4-4eedc4831af1
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (5'S,8S,9R,10R)-5'-(furan-3-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-9,3'-oxolane]-2'-one
• SMILES (Canonical): CC1CC2=C3C(C14CC(OC4=O)C5=COC=C5)CCCC3=CO2
• SMILES (Isomeric): C[C@@H]1CC2=C3[C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCCC3=CO2
• InChI: InChI=1S/C19H20O4/c1-11-7-15-17-13(10-22-15)3-2-4-14(17)19(11)8-16(23-18(19)20)12-5-6-21-9-12/h5-6,9-11,14,16H,2-4,7-8H2,1H3/t11-,14+,16+,19-/m1/s1
• InChI Key: CZGWUKXZLUIKBU-IUYNRSMJSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.40

Synonyms

• 68370-49-0
• C09136
• (5'S,8S,9R,10R)-5'-(furan-3-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-9,3'-oxolane]-2'-one
• AC1L9C6Q
• CHEBI:6990
• DTXSID10331731
• Q27107382

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
CHEMBL2039	P27338	Monoamine oxidase B	94.37%	92.51%
CHEMBL1951	P21397	Monoamine oxidase A	94.26%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.09%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.59%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.30%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.69%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.48%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.96%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.76%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.74%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.03%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.70%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.50%	86.33%
CHEMBL234	P35462	Dopamine D3 receptor	80.35%	90.48%

Plants that contains it

• Teucrium montanum

Cross-Links

• PubChem: 442061
• LOTUS: LTS0078440
• wikiData: Q27107382