Diplotropin

Details

• Internal ID: a99be96c-5ed7-4688-a4fe-b18047aaddf2
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Furanoflavonoids and dihydrofuranoflavonoids
• IUPAC Name: (5R,6S,7R)-4,5,6,9-tetramethoxy-7-phenyl-6,7-dihydro-5H-furo[3,2-g]chromene
• SMILES (Canonical): COC1C(OC2=C(C3=C(C=CO3)C(=C2C1OC)OC)OC)C4=CC=CC=C4
• SMILES (Isomeric): CO[C@@H]1[C@H](OC2=C(C3=C(C=CO3)C(=C2[C@H]1OC)OC)OC)C4=CC=CC=C4
• InChI: InChI=1S/C21H22O6/c1-22-16-13-10-11-26-17(13)21(25-4)19-14(16)18(23-2)20(24-3)15(27-19)12-8-6-5-7-9-12/h5-11,15,18,20H,1-4H3/t15-,18-,20-/m1/s1
• InChI Key: DUBHYVXCUVFSJU-XFQXTVEOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₆
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.14163842 g/mol
• Topological Polar Surface Area (TPSA): 59.30 Ų
• XlogP: 3.10

Synonyms

• LMPK12020220

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
CHEMBL1951	P21397	Monoamine oxidase A	96.69%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.18%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.56%	90.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	90.03%	94.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	88.08%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.27%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.67%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.32%	99.23%

Plants that contains it

• Lonchocarpus subglaucescens

Cross-Links

• PubChem: 9549057
• LOTUS: LTS0127808
• wikiData: Q76403361